(3S,4S)-3-[(1-benzylpiperidin-4-yl)(methyl)amino]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 441190
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C1CCN(CC1)Cc1ccccc1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C17H26N2O3S/c1-18(16-12-23(21,22)13-17(16)20)15-7-9-19(10-8-15)11-14-5-3-2-4-6-14/h2-6,15-17,20H,7-13H2,1H3/t16-,17-/m1/s1
• InChIKey: IZWGLHHKKMDIIN-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.713406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6276684
• LogD (pH = 7.4): -0.6210388
• Log P: 0.031237643
• 摩尔折射率: 91.2863 cm^3
• 极化性: 36.972614 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.41
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4