(2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 425052
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: N(C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)C1CC1
• InChI: InChI=1S/C22H25N3OS/c1-27-18-10-6-15(7-11-18)14-25(17-8-9-17)22(26)20(23)12-16-13-24-21-5-3-2-4-19(16)21/h2-7,10-11,13,17,20,24H,8-9,12,14,23H2,1H3/t20-/m0/s1
• InChIKey: AUFHCWGFNULPRG-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• IUPAC传统名: (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide
• 别名: (2S)-2-amino-N-cyclopropyl-3-(1H-indol-3-yl)-N-[4-(methylthio)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2833674
• LogD (pH = 7.4): 2.9777465
• Log P: 3.6350412
• 摩尔折射率: 112.4011 cm^3
• 极化性: 44.957157 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.67
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 7