(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 397532
• 分子式: C21H23F3N2O
• 平均质量: 376.4153296
• 单一同位素质量: 376.17624803
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)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)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O/c1-14-4-6-15(7-5-14)18-12-26(13-19(18)25(2)3)20(27)16-8-10-17(11-9-16)21(22,23)24/h4-11,18-19H,12-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: CEEQFHUWEZBDKQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3325385
• LogD (pH = 7.4): 3.0759022
• Log P: 4.242482
• 摩尔折射率: 101.0418 cm^3
• 极化性: 37.326878 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: 3.26
• LOG S: -4.73
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4