5-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 480381
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)cc(c1C)C)N
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H22N2O4S/c1-9-5-12(6-13(11(9)3)22(16,20)21)14(18)17-7-10(2)15(4,19)8-17/h5-6,10,19H,7-8H2,1-4H3,(H2,16,20,21)/t10-,15+/m1/s1
• InChIKey: ZGBVBKOHHMNYJB-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
• 别名: 5-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9221036
• LogD (pH = 7.4): 0.92146796
• Log P: 0.92211187
• 摩尔折射率: 85.0836 cm^3
• 极化性: 32.963257 Å^3
• 极化表面积: 100.7 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: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.69
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 2