3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[(1R,2S)-2-phenylcyclohexyl]propanamide

• ChemBase编号: 764691
• 分子式: C27H34N2O2S
• 平均质量: 450.63606
• 单一同位素质量: 450.23409934
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)N[C@H]2[C@H](c3ccccc3)CCCC2)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H34N2O2S/c1-32-22-13-11-20(12-14-22)19-27(18-16-26(31)29-27)17-15-25(30)28-24-10-6-5-9-23(24)21-7-3-2-4-8-21/h2-4,7-8,11-14,23-24H,5-6,9-10,15-19H2,1H3,(H,28,30)(H,29,31)/t23-,24+,27?/m0/s1
• InChIKey: QTRDCABRVFGVIW-RWIDKHAYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[(1R,2S)-2-phenylcyclohexyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[(1R,2S)-2-phenylcyclohexyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[(1R*,2S*)-2-phenylcyclohexyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.342795
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.7637157
• LogD (pH = 7.4): 4.7637157
• Log P: 4.7637157
• 摩尔折射率: 131.7829 cm^3
• 极化性: 51.55661 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.8
• LOG S: -5.31
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7