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

• ChemBase编号: 496586
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3ccc(cc3)CC)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N2O4S/c1-2-14-6-8-16(9-7-14)20(24)22-11-10-21(19(23)15-4-3-5-15)17-12-27(25,26)13-18(17)22/h6-9,15,17-18H,2-5,10-13H2,1H3/t17-,18+/m1/s1
• InChIKey: ZAHQSWNKCINDKH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(4-ethylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(4-ethylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(4-ethylbenzoyl)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): 1.3074973
• LogD (pH = 7.4): 1.307498
• Log P: 1.3074981
• 摩尔折射率: 101.8357 cm^3
• 极化性: 40.26102 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: 1.01
• LOG S: -2.91
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3