3-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-cyclohexylpropanamide

• ChemBase编号: 480426
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)NCCN2CCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCN1CCN[C@@H]2[C@H]1CS(=O)(=O)C2
• InChI: InChI=1S/C15H27N3O3S/c19-15(17-12-4-2-1-3-5-12)6-8-18-9-7-16-13-10-22(20,21)11-14(13)18/h12-14,16H,1-11H2,(H,17,19)/t13-,14+/m0/s1
• InChIKey: ABEBEXRHXUYOQW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-cyclohexylpropanamide
• IUPAC传统名: 3-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-cyclohexylpropanamide
• 别名: N-cyclohexyl-3-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.468119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.697708
• LogD (pH = 7.4): -1.0384727
• Log P: -0.6348679
• 摩尔折射率: 84.2028 cm^3
• 极化性: 34.637024 Å^3
• 极化表面积: 78.51 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: 2
• Log P: -0.96
• LOG S: -2.1
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4