4-{[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 635944
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@](C3CC3)([C@@H](C2)C)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-9-18(11-16(12,19)14-5-6-14)10-13-3-7-15(8-4-13)22(20,21)17-2/h3-4,7-8,12,14,17,19H,5-6,9-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: VJBSGCGMOONZTM-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.185928
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7287486
• LogD (pH = 7.4): 0.012734296
• Log P: 1.0308595
• 摩尔折射率: 86.7622 cm^3
• 极化性: 34.707848 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.95
• LOG S: -1.37
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4