(2S)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 559453
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)[C@H]1NC(=O)CC1)CCCCCC2
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C20H25N3O2/c24-19-10-9-18(23-19)20(25)21-12-13-7-8-17-15(11-13)14-5-3-1-2-4-6-16(14)22-17/h7-8,11,18,22H,1-6,9-10,12H2,(H,21,25)(H,23,24)/t18-/m0/s1
• InChIKey: KXUSHAGLSQBHII-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.496567
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4557836
• LogD (pH = 7.4): 2.4557533
• Log P: 2.455784
• 摩尔折射率: 97.2215 cm^3
• 极化性: 38.426838 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.87
• LOG S: -2.89
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3