4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 832349
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)N)cc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C20H25N3O3S/c1-14-4-6-15(7-5-14)18-12-23(13-19(18)22(2)3)20(24)16-8-10-17(11-9-16)27(21,25)26/h4-11,18-19H,12-13H2,1-3H3,(H2,21,25,26)/t18-,19+/m0/s1
• InChIKey: LEFFOGFGOBTLFL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
• 别名: 4-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.960169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9387168
• LogD (pH = 7.4): 0.8037516
• Log P: 1.8014264
• 摩尔折射率: 107.226 cm^3
• 极化性: 41.638557 Å^3
• 极化表面积: 83.71 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.75
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4