(3S,4R)-3-(dimethylamino)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidine-1-sulfonamide

• ChemBase编号: 758324
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)N(C)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-12-6-8-13(9-7-12)14-10-18(11-15(14)16(2)3)21(19,20)17(4)5/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: HDXPDVBEPSDJQV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidine-1-sulfonamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidine-1-sulfonamide
• 别名: (3S*,4R*)-3-(dimethylamino)-N,N-dimethyl-4-(4-methylphenyl)-1-pyrrolidinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1985317
• LogD (pH = 7.4): 0.51088995
• Log P: 0.99679565
• 摩尔折射率: 86.5667 cm^3
• 极化性: 34.455936 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.08
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2