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

• ChemBase编号: 649485
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(c2c(cc1C(=O)NC)CCN(C(=O)C1CN(C(=O)C1)CC)C2)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)NC
• InChI: InChI=1S/C17H24N4O3/c1-4-20-9-12(8-15(20)22)17(24)21-6-5-11-7-13(16(23)18-2)19(3)14(11)10-21/h7,12H,4-6,8-10H2,1-3H3,(H,18,23)
• InChIKey: HEUOKPOPQCQHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-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-ethyl-5-oxopyrrolidine-3-carbonyl)-N,1-dimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(1-ethyl-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): -0.9978236
• LogD (pH = 7.4): -0.99782336
• Log P: -0.99782336
• 摩尔折射率: 90.9125 cm^3
• 极化性: 33.901527 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: -0.23
• LOG S: -2.74
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3