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

• ChemBase编号: 606383
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(OCC4)cc3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C19H26N2O4S/c1-13(2)10-20-6-7-21(17-12-26(23,24)11-16(17)20)19(22)15-3-4-18-14(9-15)5-8-25-18/h3-4,9,13,16-17H,5-8,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: OFDWDARPFZGTFA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-4-isobutyloctahydrothieno[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): 0.60426766
• LogD (pH = 7.4): 1.0159253
• Log P: 1.0247692
• 摩尔折射率: 99.4391 cm^3
• 极化性: 39.40125 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.37
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3