3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 579739
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H22N2O4/c1-3-18(24)8-9-20(11-15(18)21)17(23)13-10-12-6-4-5-7-14(12)19(2)16(13)22/h4-7,10,15,21,24H,3,8-9,11H2,1-2H3/t15-,18-/m1/s1
• InChIKey: VIANJFIMHBYBJV-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 3-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.381536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11972471
• LogD (pH = 7.4): 0.119724534
• Log P: 0.11972499
• 摩尔折射率: 90.0686 cm^3
• 极化性: 34.46585 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: 0.57
• LOG S: -2.1
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2