(3R,4S)-1-methanesulfonyl-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 724230
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)c1ccc(cc1)OC)N(C)C)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N(C)C)S(=O)(=O)C
• InChI: InChI=1S/C14H22N2O3S/c1-15(2)14-10-16(20(4,17)18)9-13(14)11-5-7-12(19-3)8-6-11/h5-8,13-14H,9-10H2,1-4H3/t13-,14+/m1/s1
• InChIKey: HKXVJEDFZKWOPK-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8264079
• LogD (pH = 7.4): -0.12730184
• Log P: 0.33440527
• 摩尔折射率: 79.4206 cm^3
• 极化性: 31.850878 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3