ChemSpider 2D Image | [4-(Adamantan-2-yl)-1-piperazinyl][(2S,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(2-pyrimidinylsulfanyl)-2-pyrrolidinyl]methanone | C32H41N5O4S

[4-(Adamantan-2-yl)-1-piperazinyl][(2S,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(2-pyrimidinylsulfanyl)-2-pyrrolidinyl]methanone

  • Molecular FormulaC32H41N5O4S
  • Average mass591.764 Da
  • Monoisotopic mass591.287903 Da
  • ChemSpider ID23045950

  • defined stereocentres - 2 of 7 defined stereocentres

More details:

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

[4-(Adamantan-2-yl)-1-piperazinyl][(2S,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(2-pyrimidinylsulfanyl)-2-pyrrolidinyl]methanon [German] [ACD/IUPAC Name]
[4-(Adamantan-2-yl)-1-piperazinyl][(2S,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(2-pyrimidinylsulfanyl)-2-pyrrolidinyl]methanone [ACD/IUPAC Name]
[4-(Adamantan-2-yl)-1-pipérazinyl][(2S,4R)-1-[(7-méthoxy-1,3-benzodioxol-5-yl)méthyl]-4-(2-pyrimidinylsulfanyl)-2-pyrrolidinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [(2S,4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(2-pyrimidinylthio)-2-pyrrolidinyl](4-tricyclo[3.3.1.13,7]dec-2-yl-1-piperazinyl)- [ACD/Index Name]
2-({(3R,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrrolidinyl}thio)pyrimidine

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 161.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 66.56
ACD/KOC (pH 5.5): 361.70
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 640.42
ACD/KOC (pH 7.4): 3480.06
Polar Surface Area: 106 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 430.4±5.0 cm3

Click to predict properties on the Chemicalize site


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