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

• ChemBase编号: 370816
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C1CN(C(=O)C1)C1CC1)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C17H22N4O3/c1-19-13(16(18)23)6-10-4-5-20(9-14(10)19)17(24)11-7-15(22)21(8-11)12-2-3-12/h6,11-12H,2-5,7-9H2,1H3,(H2,18,23)
• InChIKey: XWKJSKUUWDCZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)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): -1.1127433
• LogD (pH = 7.4): -1.1127429
• Log P: -1.1127429
• 摩尔折射率: 88.4784 cm^3
• 极化性: 33.18713 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: -0.56
• LOG S: -2.44
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 3