(2S,4S)-4-amino-1-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 677043
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2nc3c(c(cc(c3O)C)C)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(n1)c(O)c(cc2C)C)N
• InChI: InChI=1S/C18H22N4O3/c1-9-6-10(2)16(23)15-12(9)4-5-13(21-15)18(25)22-8-11(19)7-14(22)17(24)20-3/h4-6,11,14,23H,7-8,19H2,1-3H3,(H,20,24)/t11-,14-/m0/s1
• InChIKey: INTMKARQIAOOLK-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(8-hydroxy-5,7-dimethylquinolin-2-yl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.749626
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1402166
• LogD (pH = 7.4): -0.92683005
• Log P: 0.33894265
• 摩尔折射率: 93.6076 cm^3
• 极化性: 36.973072 Å^3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.76
• LOG S: -1.78
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 2