(3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 787133
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(cc(c1)C)F)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C21H27FN2O/c1-15-9-16(11-18(22)10-15)12-24-13-20(21(14-24)23(2)3)17-5-7-19(25-4)8-6-17/h5-11,20-21H,12-14H2,1-4H3/t20-,21+/m0/s1
• InChIKey: XKIMIVJMVHBFMJ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-fluoro-5-methylbenzyl)-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): 0.44152728
• LogD (pH = 7.4): 1.946592
• Log P: 3.9930685
• 摩尔折射率: 101.4186 cm^3
• 极化性: 38.99099 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.59
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5