(2S,4R)-1-(1H-indol-5-ylmethyl)-N-methyl-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 497947
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCSC)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CSCCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H26N4O2S/c1-20-19(25)17-10-15(22-18(24)6-8-26-2)12-23(17)11-13-3-4-16-14(9-13)5-7-21-16/h3-5,7,9,15,17,21H,6,8,10-12H2,1-2H3,(H,20,25)(H,22,24)/t15-,17+/m1/s1
• InChIKey: ZSFIJYAXIBZVBK-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1H-indol-5-ylmethyl)-N-methyl-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(1H-indol-5-ylmethyl)-N-methyl-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(1H-indol-5-ylmethyl)-N-methyl-4-{[3-(methylthio)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.366125
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.3292884
• LogD (pH = 7.4): 1.0119404
• Log P: 1.1482856
• 摩尔折射率: 105.2774 cm^3
• 极化性: 42.058983 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 0.12
• LOG S: -3.34
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7