1-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 681640
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Cn1c(=O)cc(c2c1cccc2)C)N(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13-8-18(24)22(17-7-5-4-6-16(13)17)11-19(25)21-10-14(20(2)3)9-15(21)12-23/h4-8,14-15,23H,9-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: AQCVOSMCASIWRC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylquinolin-2-one
• 别名: 1-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.841317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.659594
• LogD (pH = 7.4): -0.90829384
• Log P: 0.21550728
• 摩尔折射率: 96.9255 cm^3
• 极化性: 37.194134 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 4