(2S,4S)-N-ethyl-1-(1H-indol-5-ylmethyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 663897
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: COCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H26N4O3/c1-3-20-19(25)17-9-15(22-18(24)12-26-2)11-23(17)10-13-4-5-16-14(8-13)6-7-21-16/h4-8,15,17,21H,3,9-12H2,1-2H3,(H,20,25)(H,22,24)/t15-,17-/m0/s1
• InChIKey: RTGKRTMPAIAVBJ-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(1H-indol-5-ylmethyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(1H-indol-5-ylmethyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(1H-indol-5-ylmethyl)-4-[(methoxyacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.492351
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1514424
• LogD (pH = 7.4): 0.15081018
• Log P: 0.2728287
• 摩尔折射率: 99.3982 cm^3
• 极化性: 39.687542 Å^3
• 极化表面积: 86.46 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: 4
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 7