N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 554264
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc2nc(c(nc2cc1)C)C)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H26N4O2/c1-13-14(2)24-19-10-16(7-8-18(19)23-13)21(27)22-11-15-9-20(26)25(12-15)17-5-3-4-6-17/h7-8,10,15,17H,3-6,9,11-12H2,1-2H3,(H,22,27)
• InChIKey: LMHBVVXFKDWEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.80946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1232543
• LogD (pH = 7.4): 1.1233307
• Log P: 1.1233317
• 摩尔折射率: 102.2165 cm^3
• 极化性: 40.580044 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.42
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4