(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(thiophene-2-sulfonyl)pyrrolidin-3-amine

• ChemBase编号: 770147
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)c1sccc1
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H22N2O2S2/c1-13-6-8-14(9-7-13)15-11-19(12-16(15)18(2)3)23(20,21)17-5-4-10-22-17/h4-10,15-16H,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: HJDCHPXOSKUOMI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(thiophene-2-sulfonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(thiophene-2-sulfonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-(2-thienylsulfonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86973363
• LogD (pH = 7.4): 2.579557
• Log P: 3.066462
• 摩尔折射率: 94.4133 cm^3
• 极化性: 37.488983 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.63
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3