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

• ChemBase编号: 782881
• 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)C)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)n(c2c1cccc2)C)C
• InChI: InChI=1S/C20H27N3O4/c1-21(7-8-24)10-14-11-23(12-15(14)13-25)20(27)17-9-19(26)22(2)18-6-4-3-5-16(17)18/h3-6,9,14-15,24-25H,7-8,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: WNEBWXOTFNUFGY-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2427063
• LogD (pH = 7.4): -2.6480305
• Log P: -1.043151
• 摩尔折射率: 104.173 cm^3
• 极化性: 39.662453 Å^3
• 极化表面积: 84.32 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: 2
• Log P: -0.78
• LOG S: -2.57
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 6