3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-ethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 732887
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@H]([C@@H](C1)CO)CO
• InChI: InChI=1S/C18H24N2O4/c1-2-24-16-3-4-17-12(6-16)5-13(18(23)19-17)7-20-8-14(10-21)15(9-20)11-22/h3-6,14-15,21-22H,2,7-11H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: XDJXUCDVUKSSBG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-ethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-ethoxy-1H-quinolin-2-one
• 别名: 3-{[(3S*,4S*)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]methyl}-6-ethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.028169
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9711645
• LogD (pH = 7.4): -1.2348392
• Log P: -0.034695763
• 摩尔折射率: 94.4936 cm^3
• 极化性: 35.44777 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.01
• 极化表面积: 85.79 Å^2
• 可自由旋转的化学键: 6