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

• ChemBase编号: 659490
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c2c(cc1C(=O)NC)CCN(C(=O)C1CN(C(=O)C1)C1CC1)C2)C
• Canonical SMILES: CNC(=O)c1cc2c(n1C)CN(CC2)C(=O)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H24N4O3/c1-19-17(24)14-7-11-5-6-21(10-15(11)20(14)2)18(25)12-8-16(23)22(9-12)13-3-4-13/h7,12-13H,3-6,8-10H2,1-2H3,(H,19,24)
• InChIKey: VPMSHKGGZIDXQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.484249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.889067
• LogD (pH = 7.4): -0.8890668
• Log P: -0.8890668
• 摩尔折射率: 93.3751 cm^3
• 极化性: 35.01767 Å^3
• 极化表面积: 74.65 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: -0.4
• LOG S: -2.68
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3