(3R,4R)-3-[ethyl({[1-(propan-2-yl)piperidin-4-yl]methyl})amino]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 477824
• 分子式: C15H30N2O3S
• 平均质量: 318.4753
• 单一同位素质量: 318.19771383
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(CC1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H30N2O3S/c1-4-16(14-10-21(19,20)11-15(14)18)9-13-5-7-17(8-6-13)12(2)3/h12-15,18H,4-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: HERCUWDYETWEJM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-[ethyl({[1-(propan-2-yl)piperidin-4-yl]methyl})amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3R,4R)-3-{ethyl[(1-isopropylpiperidin-4-yl)methyl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3R*,4R*)-4-{ethyl[(1-isopropylpiperidin-4-yl)methyl]amino}tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.713391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.654432
• LogD (pH = 7.4): -1.3969326
• Log P: -0.10244379
• 摩尔折射率: 85.4077 cm^3
• 极化性: 34.75425 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5