(3S,4R)-1-(4-chloro-2-fluorobenzoyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 795242
• 分子式: C20H22ClFN2O2
• 平均质量: 376.8522832
• 单一同位素质量: 376.13538385
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C20H22ClFN2O2/c1-23(2)19-12-24(20(25)16-9-6-14(21)10-18(16)22)11-17(19)13-4-7-15(26-3)8-5-13/h4-10,17,19H,11-12H2,1-3H3/t17-,19+/m0/s1
• InChIKey: NZMNHMYKZWWKKK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chloro-2-fluorobenzoyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(4-chloro-2-fluorobenzoyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(4-chloro-2-fluorobenzoyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.56284636
• LogD (pH = 7.4): 2.3136578
• Log P: 3.4402876
• 摩尔折射率: 101.5113 cm^3
• 极化性: 38.66902 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4