(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-phenylmethanesulfonylpyrrolidin-3-amine

• ChemBase编号: 588820
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O2S/c1-16-9-11-18(12-10-16)19-13-22(14-20(19)21(2)3)25(23,24)15-17-7-5-4-6-8-17/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: RJEONGRQBFDZSL-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-phenylmethanesulfonylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-phenylmethanesulfonylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(benzylsulfonyl)-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6849226
• LogD (pH = 7.4): 2.394892
• Log P: 2.8821602
• 摩尔折射率: 102.735 cm^3
• 极化性: 40.684917 Å^3
• 极化表面积: 40.62 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: 3.76
• LOG S: -4.02
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4