3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 335326
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NC(c2ccncc2)c2ccccc2)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NC(c2ccncc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C27H29N3O2S/c1-33-23-9-7-20(8-10-23)19-27(16-12-25(32)30-27)15-11-24(31)29-26(21-5-3-2-4-6-21)22-13-17-28-18-14-22/h2-10,13-14,17-18,26H,11-12,15-16,19H2,1H3,(H,29,31)(H,30,32)
• InChIKey: GGPYJKWOAAIWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[phenyl(pyridin-4-yl)methyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[phenyl(4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.098099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6504247
• LogD (pH = 7.4): 3.755146
• Log P: 3.7567096
• 摩尔折射率: 132.9406 cm^3
• 极化性: 51.762913 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.57
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8