(2S,3R)-2-[(2,7-dimethylquinolin-4-yl)formamido]-3-hydroxybutanamide

• ChemBase编号: 484913
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C(=O)(N[C@H](C(=O)N)[C@H](O)C)c1c2c(nc(c1)C)cc(cc2)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1cc(C)nc2c1ccc(c2)C)O
• InChI: InChI=1S/C16H19N3O3/c1-8-4-5-11-12(7-9(2)18-13(11)6-8)16(22)19-14(10(3)20)15(17)21/h4-7,10,14,20H,1-3H3,(H2,17,21)(H,19,22)/t10-,14+/m1/s1
• InChIKey: NJTIMPSNNUBLKX-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-[(2,7-dimethylquinolin-4-yl)formamido]-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-[(2,7-dimethylquinolin-4-yl)formamido]-3-hydroxybutanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-2,7-dimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388652
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.44977233
• LogD (pH = 7.4): 0.45935476
• Log P: 0.45947838
• 摩尔折射率: 81.9503 cm^3
• 极化性: 32.498783 Å^3
• 极化表面积: 105.31 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: 3
• Log P: 0.92
• LOG S: -2.18
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 4