Found 1 result

Search term: CCPUFNJKOGKOOG-AFKAWQRRSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-[(3S,3'S,3a'S,5'R,6a'S)-6-Chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxo-1,2,3',3a',4',5',6',6a'-octahydro-1'H-spiro[indole-3,2'-pyrrolo[3,2-b]pyrrol]-5'-yl]benzoic acid | C30H26Cl2FN3O3

4-[(3S,3'S,3a'S,5'R,6a'S)-6-Chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxo-1,2,3',3a',4',5',6',6a'-octahydro-1'H-spiro[indole-3,2'-pyrrolo[3,2-b]pyrrol]-5'-yl]benzoic acid

  • Molecular FormulaC30H26Cl2FN3O3
  • Average mass566.450 Da
  • Monoisotopic mass565.133545 Da
  • ChemSpider ID59053072

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[(3S,3'S,3a'S,5'R,6a'S)-6-Chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-2-oxo-1,2,3',3a',4',5',6',6a'-octahydro-1'H-spiro[indole-3,2'-pyrrolo[3,2-b]pyrrol]-5'-yl]benzoic acid [ACD/IUPAC Name]
Benzoic acid, 4-[(3S,3'S,3a'S,5'R,6a'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2-oxospiro[3H-indole-3,2'(1'H)-pyrrolo[3,2-b]pyrrol]-5'-yl]- [ACD/Index Name]
1818291-27-8 [RN]
4-[(2{r},3{a}{s},5{s},6{s},6{a}{s})-6'-Chloranyl-6-(3-Chloranyl-2-Fluoranyl-Phenyl)-4-(Cyclopropylmethyl)-2'-Oxidanylidene-Spiro[1,2,3,3{a},6,6{a}-Hexahydropyrrolo[3,2-B]pyrrole-5,3'-1{h}-Indole]-2-Yl]benzoic Acid
6ST
BI-0252

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 718.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 388.2±32.9 °C
Index of Refraction: 1.720
Molar Refractivity: 146.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 64.88
ACD/KOC (pH 5.5): 135.30
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 57.17
ACD/KOC (pH 7.4): 119.23
Polar Surface Area: 82 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 370.2±5.0 cm3

Click to predict properties on the Chemicalize site


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