(3R,4R)-N-benzyl-3-hydroxy-N,4-dimethyl-3-(propan-2-yl)pyrrolidine-1-sulfonamide

• ChemBase编号: 383507
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C(C)C)O)N(Cc1ccccc1)C
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)S(=O)(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C16H26N2O3S/c1-13(2)16(19)12-18(10-14(16)3)22(20,21)17(4)11-15-8-6-5-7-9-15/h5-9,13-14,19H,10-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: POBWUMMSGIWOKY-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-benzyl-3-hydroxy-N,4-dimethyl-3-(propan-2-yl)pyrrolidine-1-sulfonamide
• IUPAC传统名: (3R,4R)-N-benzyl-3-hydroxy-3-isopropyl-N,4-dimethylpyrrolidine-1-sulfonamide
• 别名: (3R*,4R*)-N-benzyl-3-hydroxy-3-isopropyl-N,4-dimethyl-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 13.916677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.533368
• LogD (pH = 7.4): 1.5333686
• Log P: 1.5333687
• 摩尔折射率: 87.9501 cm^3
• 极化性: 35.47132 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3