4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 697040
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H20N2O4/c1-10-3-4-13-11(7-10)12(8-15(21)18-13)16(22)19-6-5-17(2,23)14(20)9-19/h3-4,7-8,14,20,23H,5-6,9H2,1-2H3,(H,18,21)/t14-,17+/m0/s1
• InChIKey: DXWUWMFFEDJQHB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.239019
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.15040138
• LogD (pH = 7.4): 0.15040141
• Log P: 0.15040204
• 摩尔折射率: 87.3948 cm^3
• 极化性: 32.551174 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 0.21
• LOG S: -3.0
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 1