(3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 327363
• 分子式: C20H24ClFN2
• 平均质量: 346.8693632
• 单一同位素质量: 346.16120468
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(cc(cc1)F)Cl)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H24ClFN2/c1-14-4-6-15(7-5-14)18-12-24(13-20(18)23(2)3)11-16-8-9-17(22)10-19(16)21/h4-10,18,20H,11-13H2,1-3H3/t18-,20+/m0/s1
• InChIKey: IJTXOTJFNVHVAI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(2-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2-chloro-4-fluorobenzyl)-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): 1.3732076
• LogD (pH = 7.4): 2.8825607
• Log P: 4.7547846
• 摩尔折射率: 99.7602 cm^3
• 极化性: 38.3387 Å^3
• 极化表面积: 6.48 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: 3.63
• LOG S: -3.82
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4