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

• ChemBase编号: 817857
• 分子式: C18H23ClN2O4S
• 平均质量: 398.90422
• 单一同位素质量: 398.10670591
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(cc3)Cl)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H23ClN2O4S/c1-12(2)9-17(22)20-7-8-21(16-11-26(24,25)10-15(16)20)18(23)13-3-5-14(19)6-4-13/h3-6,12,15-16H,7-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: UWCJRFUALJNXHC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(4-chlorobenzoyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(4-chlorobenzoyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-chlorobenzoyl)-4-(3-methylbutanoyl)octahydrothieno[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): 1.1613109
• LogD (pH = 7.4): 1.1613114
• Log P: 1.1613114
• 摩尔折射率: 98.7746 cm^3
• 极化性: 39.307476 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.18
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3