2-(3-chlorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 752889
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H25ClN2O2/c1-3-19(2)9-14-10-20(11-15(14)12-21)17(22)8-13-5-4-6-16(18)7-13/h4-7,14-15,21H,3,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: LJDISJQTFKGGKE-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(3-chlorophenyl)acetyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1132338
• LogD (pH = 7.4): -0.81202716
• Log P: 1.2665021
• 摩尔折射率: 90.4054 cm^3
• 极化性: 35.07426 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6