6-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-N,N,1-trimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 326666
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(n(c2c(c1)CCN(C(=O)C1CN(C(=O)C1)C1CCCC1)C2)C)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N(C)C)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-22(2)21(28)17-10-14-8-9-24(13-18(14)23(17)3)20(27)15-11-19(26)25(12-15)16-6-4-5-7-16/h10,15-16H,4-9,11-13H2,1-3H3
• InChIKey: KWMSEYPJYADWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-N,N,1-trimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)-N,N,1-trimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)carbonyl]-N,N,1-trimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22374634
• LogD (pH = 7.4): 0.2237466
• Log P: 0.2237466
• 摩尔折射率: 107.4738 cm^3
• 极化性: 40.517097 Å^3
• 极化表面积: 65.86 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: 3
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.62
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 3