(2S,4R)-4-amino-1-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 499209
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@H](C1)N)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2c(c1)c(C)cc(n2)O)N
• InChI: InChI=1S/C16H20N4O4S/c1-9-5-15(21)19-13-4-3-11(7-12(9)13)25(23,24)20-8-10(17)6-14(20)16(22)18-2/h3-5,7,10,14H,6,8,17H2,1-2H3,(H,18,22)(H,19,21)/t10-,14+/m1/s1
• InChIKey: PTBMZYWSHMDJGZ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2-hydroxy-4-methylquinolin-6-ylsulfonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(2-hydroxy-4-methylquinolin-6-yl)sulfonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.208939
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6871722
• LogD (pH = 7.4): -1.4622588
• Log P: 0.24648808
• 摩尔折射率: 92.3314 cm^3
• 极化性: 37.662884 Å^3
• 极化表面积: 125.62 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: 6
• 质子供体: 3
• Log P: 0.06
• LOG S: -3.22
• 极化表面积: 125.62 Å^2
• 可自由旋转的化学键: 2