(3S,4S)-1-(benzenesulfonyl)-4-{methyl[2-(oxan-4-yl)ethyl]amino}pyrrolidin-3-ol

• ChemBase编号: 313715
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(CCC1CCOCC1)C)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(CCC1CCOCC1)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H28N2O4S/c1-19(10-7-15-8-11-24-12-9-15)17-13-20(14-18(17)21)25(22,23)16-5-3-2-4-6-16/h2-6,15,17-18,21H,7-14H2,1H3/t17-,18-/m0/s1
• InChIKey: LEGXCTSBIOYNBW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(benzenesulfonyl)-4-{methyl[2-(oxan-4-yl)ethyl]amino}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(benzenesulfonyl)-4-{methyl[2-(oxan-4-yl)ethyl]amino}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}-1-(phenylsulfonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.132844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4632933
• LogD (pH = 7.4): 0.30843252
• Log P: 1.0915822
• 摩尔折射率: 97.6636 cm^3
• 极化性: 39.097958 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.88
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5