3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 604014
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C15H18N2O2/c1-16-14-5-3-2-4-11(14)8-12(15(16)19)9-17-7-6-13(18)10-17/h2-5,8,13,18H,6-7,9-10H2,1H3/t13-/m1/s1
• InChIKey: AZMKBKJKMLEQDC-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.84668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2516696
• LogD (pH = 7.4): -0.48701978
• Log P: 0.5428341
• 摩尔折射率: 75.1126 cm^3
• 极化性: 28.61473 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.98
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2