4-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 627525
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)CC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C20H27N3O4/c1-2-22(7-8-24)10-14-11-23(12-15(14)13-25)20(27)17-9-19(26)21-18-6-4-3-5-16(17)18/h3-6,9,14-15,24-25H,2,7-8,10-13H2,1H3,(H,21,26)/t14-,15-/m1/s1
• InChIKey: PYSFEBJGFMRISZ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[(3R*,4R*)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.370371
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8669116
• LogD (pH = 7.4): -2.4222982
• Log P: -0.55040914
• 摩尔折射率: 105.8057 cm^3
• 极化性: 39.663136 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.77
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 7