N-[2-(1H-indol-3-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide

• ChemBase编号: 415631
• 分子式: C25H29N3O2S
• 平均质量: 435.58166
• 单一同位素质量: 435.19804818
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCCc2c[nH]c3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C25H29N3O2S/c1-31-20-8-6-18(7-9-20)16-25(14-11-24(30)28-25)13-10-23(29)26-15-12-19-17-27-22-5-3-2-4-21(19)22/h2-9,17,27H,10-16H2,1H3,(H,26,29)(H,28,30)
• InChIKey: WESROKSBXHEEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.319672
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.5775647
• LogD (pH = 7.4): 3.577565
• Log P: 3.577565
• 摩尔折射率: 126.6562 cm^3
• 极化性: 50.131054 Å^3
• 极化表面积: 73.99 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: 2
• 质子供体: 3
• Log P: 3.3
• LOG S: -4.42
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 8