(4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 617259
• 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)c3cc(cc(c3)C)C)CCN2C(=O)C(C)C)C1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C
• InChI: InChI=1S/C19H26N2O4S/c1-12(2)18(22)20-5-6-21(17-11-26(24,25)10-16(17)20)19(23)15-8-13(3)7-14(4)9-15/h7-9,12,16-17H,5-6,10-11H2,1-4H3/t16-,17+/m1/s1
• InChIKey: DIJHIMMIONUKOA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-dimethylbenzoyl)-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dimethylbenzoyl)-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): 1.3955073
• LogD (pH = 7.4): 1.395508
• Log P: 1.395508
• 摩尔折射率: 99.4771 cm^3
• 极化性: 39.071274 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.72
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 2