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Search term: PECRYANCKVXSRI-FDHFVPJWSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | [(3S,3'S,3a'S,6a'S)-6-Chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2-oxo-1,1',2,3',3a',5',6',6a'-octahydro-4'H-spiro[indole-3,2'-pyrrolo[3,2-b]pyrrol]-4'-yl]acetic acid | C25H25Cl2N3O3

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

  • Molecular FormulaC25H25Cl2N3O3
  • Average mass486.390 Da
  • Monoisotopic mass485.127289 Da
  • ChemSpider ID59053069

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(3S,3'S,3a'S,6a'S)-6-Chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2-oxo-1,1',2,3',3a',5',6',6a'-octahydro-4'H-spiro[indole-3,2'-pyrrolo[3,2-b]pyrrol]-4'-yl]acetic acid [ACD/IUPAC Name]
Spiro[3H-indole-3,2'(4'H)-pyrrolo[3,2-b]pyrrole]-4'-acetic acid, 6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-1,1',2,3',3'a,5',6',6'a-octahydro-2-oxo-, (3S,3'S,3'aS,6'aS)- [ACD/Index Name]
2-[(3{s},3'{a}{s},6'{s},6'{a}{s})-6-Chloranyl-6'-(3-Chlorophenyl)-4'-(Cyclopropylmethyl)-2-Oxidanylidene-Spiro[1{h}-Indole-3,5'-3,3{a},6,6{a}-Tetrahydro-2{h}-Pyrrolo[3,2-B]pyrrole]-1'-Yl]ethanoic Acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 663.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 355.1±31.5 °C
Index of Refraction: 1.712
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 6.55
ACD/KOC (pH 5.5): 26.09
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 6.44
ACD/KOC (pH 7.4): 25.65
Polar Surface Area: 73 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 322.2±5.0 cm3

Click to predict properties on the Chemicalize site


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