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

• ChemBase编号: 366774
• 分子式: C16H19ClN2O4S
• 平均质量: 370.85106
• 单一同位素质量: 370.07540578
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)Cl)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN2O4S/c1-2-15(20)18-7-8-19(14-10-24(22,23)9-13(14)18)16(21)11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3/t13-,14+/m1/s1
• InChIKey: RHGPBIPAWLZQPY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-chlorobenzoyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-chlorobenzoyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-chlorobenzoyl)-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): 0.42972335
• LogD (pH = 7.4): 0.42972362
• Log P: 0.42972362
• 摩尔折射率: 89.625 cm^3
• 极化性: 35.65306 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.23
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2