2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 634927
• 分子式: C21H24ClFN2O
• 平均质量: 374.8794632
• 单一同位素质量: 374.1561193
• SMILES: N1(C(=O)Cc2c(F)cccc2Cl)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H24ClFN2O/c1-14-7-9-15(10-8-14)17-12-25(13-20(17)24(2)3)21(26)11-16-18(22)5-4-6-19(16)23/h4-10,17,20H,11-13H2,1-3H3/t17-,20+/m0/s1
• InChIKey: AGFAWEFNALNERE-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(2-chloro-6-fluorophenyl)acetyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1812357
• LogD (pH = 7.4): 2.9245083
• Log P: 4.0915456
• 摩尔折射率: 104.1407 cm^3
• 极化性: 39.945545 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4