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

• ChemBase编号: 522626
• 分子式: C17H24ClFN2O2
• 平均质量: 342.8360632
• 单一同位素质量: 342.15103392
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)Cl)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C17H24ClFN2O2/c1-3-20(2)8-13-9-21(10-14(13)11-22)17(23)7-12-4-5-16(19)15(18)6-12/h4-6,13-14,22H,3,7-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: CEOVPQRWWRYCDN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-fluorophenyl)-1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-[(3-chloro-4-fluorophenyl)acetyl]-4-{[ethyl(methyl)amino]methyl}-3-pyrrolidinyl)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): -1.970532
• LogD (pH = 7.4): -0.66932523
• Log P: 1.409204
• 摩尔折射率: 90.6218 cm^3
• 极化性: 34.801414 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: 1.69
• LOG S: -3.14
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6