(3S,4R)-1-(6-chloro-2-methylquinoline-4-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 483518
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: C(=O)(N1C[C@@H]([C@@](CC1)(O)C)O)c1c2c(nc(c1)C)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)C)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H19ClN2O3/c1-10-7-13(12-8-11(18)3-4-14(12)19-10)16(22)20-6-5-17(2,23)15(21)9-20/h3-4,7-8,15,21,23H,5-6,9H2,1-2H3/t15-,17+/m0/s1
• InChIKey: MTOJKPIKUHURFH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-chloro-2-methylquinoline-4-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(6-chloro-2-methylquinoline-4-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[(6-chloro-2-methylquinolin-4-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.072172
• LogD (pH = 7.4): 1.0726429
• Log P: 1.0726494
• 摩尔折射率: 87.707 cm^3
• 极化性: 34.97451 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.51
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 1