(3S,4S)-3-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 575418
• 分子式: C17H25ClN2O3S
• 平均质量: 372.91
• 单一同位素质量: 372.12744135
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C1CCN(c2cc(c(cc2)C)Cl)CC1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C1CCN(CC1)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C17H25ClN2O3S/c1-12-3-4-14(9-15(12)18)20-7-5-13(6-8-20)19(2)16-10-24(22,23)11-17(16)21/h3-4,9,13,16-17,21H,5-8,10-11H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ZOZOIUCCIYNTAA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36379376
• LogD (pH = 7.4): 1.1120864
• Log P: 1.3153508
• 摩尔折射率: 97.0182 cm^3
• 极化性: 38.40974 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3