2-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-6-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 783350
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc([nH]2)CN1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H22N2O3/c1-11-3-4-14-13(7-11)15(20)8-12(18-14)9-19-6-5-17(2,22)16(21)10-19/h3-4,7-8,16,21-22H,5-6,9-10H2,1-2H3,(H,18,20)/t16-,17+/m0/s1
• InChIKey: UESIGFVMVBDECI-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.464464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5882681
• LogD (pH = 7.4): 0.9689171
• Log P: 1.2356021
• 摩尔折射率: 88.6091 cm^3
• 极化性: 32.764565 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -2.77
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2