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

• ChemBase编号: 446078
• 分子式: C12H24N2O3S
• 平均质量: 276.39556
• 单一同位素质量: 276.15076364
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)N([C@@H]1CS(=O)(=O)C[C@H]1O)C
• InChI: InChI=1S/C12H24N2O3S/c1-3-14-6-4-10(5-7-14)13(2)11-8-18(16,17)9-12(11)15/h10-12,15H,3-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: PJKWSOFWSXBLKE-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-[(1-ethylpiperidin-4-yl)(methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-[(1-ethylpiperidin-4-yl)(methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(1-ethylpiperidin-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): -4.1242585
• LogD (pH = 7.4): -2.0951056
• Log P: -1.3364276
• 摩尔折射率: 71.4223 cm^3
• 极化性: 29.244518 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: 0.12
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3