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

• ChemBase编号: 710799
• 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)c3c(CC)cccc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N2O4S/c1-2-14-6-3-4-9-16(14)20(24)22-11-10-21(19(23)15-7-5-8-15)17-12-27(25,26)13-18(17)22/h3-4,6,9,15,17-18H,2,5,7-8,10-13H2,1H3/t17-,18+/m1/s1
• InChIKey: DKFPEHXHSAQDRF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2-ethylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2-ethylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2-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): 1.3074971
• LogD (pH = 7.4): 1.307498
• Log P: 1.3074981
• 摩尔折射率: 101.8357 cm^3
• 极化性: 40.26198 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