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

• ChemBase编号: 644103
• 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]2[C@@H](N(C(=O)c3c(CC)cccc3)CCN2C(=O)C(C)C)C1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H26N2O4S/c1-4-14-7-5-6-8-15(14)19(23)21-10-9-20(18(22)13(2)3)16-11-26(24,25)12-17(16)21/h5-8,13,16-17H,4,9-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: KATOHQJEBDLGAH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-ethylbenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-ethylbenzoyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-ethylbenzoyl)-4-isobutyryloctahydrothieno[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): 1.3266547
• LogD (pH = 7.4): 1.3266553
• Log P: 1.3266553
• 摩尔折射率: 99.0369 cm^3
• 极化性: 39.14615 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: 0.96
• LOG S: -2.78
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3