(4aS,7aR)-1-(5-phenylpentanoyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 644212
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CC)CCN2C(=O)CCCCc2ccccc2)C1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C20H28N2O4S/c1-2-19(23)21-12-13-22(18-15-27(25,26)14-17(18)21)20(24)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,2,6-7,10-15H2,1H3/t17-,18+/m1/s1
• InChIKey: ANVGAKQSNCMKOL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-phenylpentanoyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-phenylpentanoyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(5-phenylpentanoyl)-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1395497
• LogD (pH = 7.4): 1.1395503
• Log P: 1.1395503
• 摩尔折射率: 102.6746 cm^3
• 极化性: 41.194317 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.76
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6