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

• ChemBase编号: 771667
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)OC
• InChI: InChI=1S/C19H26N2O5S/c1-25-17-4-3-5-18(26-2)14(17)10-20-8-9-21(19(22)13-6-7-13)16-12-27(23,24)11-15(16)20/h3-5,13,15-16H,6-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NAENBWSKSCTROS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(2,6-dimethoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(2,6-dimethoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(2,6-dimethoxybenzyl)octahydrothieno[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): 0.2128562
• LogD (pH = 7.4): 0.23274162
• Log P: 0.23300114
• 摩尔折射率: 100.1898 cm^3
• 极化性: 40.392517 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.64
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5