(4aR,7aS)-1-cyclobutanecarbonyl-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 483341
• 分子式: C20H24N2O5S
• 平均质量: 404.47996
• 单一同位素质量: 404.14059288
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cc4c(OCC4)cc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)CCO2)C1CCC1
• InChI: InChI=1S/C20H24N2O5S/c23-19(13-2-1-3-13)21-7-8-22(17-12-28(25,26)11-16(17)21)20(24)15-4-5-18-14(10-15)6-9-27-18/h4-5,10,13,16-17H,1-3,6-9,11-12H2/t16-,17+/m1/s1
• InChIKey: LPQPPNZJDUSYGW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23172437
• LogD (pH = 7.4): 0.23172522
• Log P: 0.23172523
• 摩尔折射率: 101.9663 cm^3
• 极化性: 40.255703 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.62
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 2