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

• ChemBase编号: 696006
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)COC)CCN2C(=O)CCCc2ccccc2)C1
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C19H26N2O5S/c1-26-12-19(23)21-11-10-20(16-13-27(24,25)14-17(16)21)18(22)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: KDGUIEJFUDPGCF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(4-phenylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-(4-phenylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(methoxyacetyl)-4-(4-phenylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.766462
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17967597
• LogD (pH = 7.4): -0.17967573
• Log P: -0.17967573
• 摩尔折射率: 99.9001 cm^3
• 极化性: 40.15505 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.8
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6