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

• ChemBase编号: 351501
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)C1CN(C(=O)C1)C(C)(C)C)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C18H26N4O3/c1-18(2,3)22-9-12(8-15(22)23)17(25)21-6-5-11-7-13(16(19)24)20(4)14(11)10-21/h7,12H,5-6,8-10H2,1-4H3,(H2,19,24)
• InChIKey: AVBNXBSEGLVGBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(1-tert-butyl-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): -0.52434814
• LogD (pH = 7.4): -0.5243477
• Log P: -0.5243477
• 摩尔折射率: 95.0728 cm^3
• 极化性: 35.733818 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: 0.3
• LOG S: -3.29
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 3