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

• ChemBase编号: 448439
• 分子式: C16H22N2O5S
• 平均质量: 354.42128
• 单一同位素质量: 354.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)OC)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H22N2O5S/c1-17-4-5-18(15-10-24(20,21)9-14(15)17)16(19)11-6-12(22-2)8-13(7-11)23-3/h6-8,14-15H,4-5,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: ZVOIVKVPWWLRIF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3,5-dimethoxybenzoyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3,5-dimethoxybenzoyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,5-dimethoxybenzoyl)-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4951281
• LogD (pH = 7.4): -0.4181687
• Log P: -0.41709375
• 摩尔折射率: 88.8485 cm^3
• 极化性: 35.406746 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.4
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3