3-chloro-5-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 638565
• 分子式: C17H27ClN4O3
• 平均质量: 370.87428
• 单一同位素质量: 370.17716842
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H27ClN4O3/c1-20(2)4-5-21(3)8-13-9-22(10-14(13)11-23)17(25)12-6-15(18)16(24)19-7-12/h6-7,13-14,23H,4-5,8-11H2,1-3H3,(H,19,24)/t13-,14-/m1/s1
• InChIKey: IQYSYJAMVRPWQI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -4.8430915
• LogD (pH = 7.4): -3.2103462
• Log P: -1.9081078
• 摩尔折射率: 100.3413 cm^3
• 极化性: 38.076595 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.670894
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: -2.09
• LOG S: -1.43
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5