5-oxo-1-(pyridin-3-ylmethyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 646683
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c4c([nH]c3cc2)CCCC4)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C24H26N4O2/c29-23-11-18(15-28(23)14-17-4-3-9-25-12-17)24(30)26-13-16-7-8-22-20(10-16)19-5-1-2-6-21(19)27-22/h3-4,7-10,12,18,27H,1-2,5-6,11,13-15H2,(H,26,30)
• InChIKey: DZLOXFORIGWXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-3-ylmethyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-3-ylmethyl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(pyridin-3-ylmethyl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.420379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9135616
• LogD (pH = 7.4): 1.9848262
• Log P: 1.9858359
• 摩尔折射率: 115.6279 cm^3
• 极化性: 45.280064 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.36
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5