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

• ChemBase编号: 410938
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(c2c(cc1C(=O)N)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)N
• InChI: InChI=1S/C16H22N4O3/c1-3-19-8-11(7-14(19)21)16(23)20-5-4-10-6-12(15(17)22)18(2)13(10)9-20/h6,11H,3-5,7-9H2,1-2H3,(H2,17,22)
• InChIKey: KMGIVMKSMGNZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(1-ethyl-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): -1.2214998
• LogD (pH = 7.4): -1.2214994
• Log P: -1.2214994
• 摩尔折射率: 86.0158 cm^3
• 极化性: 32.07089 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: -0.39
• LOG S: -2.5
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 3