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

• ChemBase编号: 713947
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C18H22N2O4/c1-12-9-15(21)13-5-3-4-6-14(13)20(12)11-17(23)19-8-7-18(2,24)16(22)10-19/h3-6,9,16,22,24H,7-8,10-11H2,1-2H3/t16-,18+/m0/s1
• InChIKey: FBLYFXFEXFQYJA-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.014668344
• LogD (pH = 7.4): 0.01466908
• Log P: 0.014669467
• 摩尔折射率: 92.2324 cm^3
• 极化性: 34.38858 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 0.78
• LOG S: -2.27
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2