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

• ChemBase编号: 351022
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)c1ccccc1
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2S/c1-15-9-11-16(12-10-15)18-13-21(14-19(18)20(2)3)24(22,23)17-7-5-4-6-8-17/h4-12,18-19H,13-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: YLLASDGEXWLBSW-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92327714
• LogD (pH = 7.4): 2.6331058
• Log P: 3.120024
• 摩尔折射率: 98.1476 cm^3
• 极化性: 38.80575 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: 3.78
• LOG S: -3.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3