(4aS,7aR)-1-(2-cyclohexylacetyl)-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 445734
• 分子式: C16H28N2O4S
• 平均质量: 344.46952
• 单一同位素质量: 344.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC3CCCCC3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C16H28N2O4S/c19-9-8-17-6-7-18(15-12-23(21,22)11-14(15)17)16(20)10-13-4-2-1-3-5-13/h13-15,19H,1-12H2/t14-,15+/m1/s1
• InChIKey: DFTHVDFLQUZMHC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-cyclohexylacetyl)-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-cyclohexylacetyl)-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(cyclohexylacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4254616
• LogD (pH = 7.4): -0.34505177
• Log P: -0.343924
• 摩尔折射率: 87.3212 cm^3
• 极化性: 35.59369 Å^3
• 极化表面积: 77.92 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: 1.3
• LOG S: -2.82
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4