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

• ChemBase编号: 683791
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C1CN(C(=O)CC1)C1CCCC1)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-22-16(19(21)26)10-13-8-9-23(12-17(13)22)20(27)14-6-7-18(25)24(11-14)15-4-2-3-5-15/h10,14-15H,2-9,11-12H2,1H3,(H2,21,26)
• InChIKey: MSOQKDKWJLBRKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.119279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22096238
• LogD (pH = 7.4): 0.22096314
• Log P: 0.22096314
• 摩尔折射率: 102.2814 cm^3
• 极化性: 38.683056 Å^3
• 极化表面积: 88.64 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: 1
• Log P: 0.96
• LOG S: -2.73
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 3