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

• ChemBase编号: 835357
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1c(cccc1C)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)cccc1C)C1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-13-4-3-5-14(2)16(13)10-20-8-9-21(19(22)15-6-7-15)18-12-25(23,24)11-17(18)20/h3-5,15,17-18H,6-12H2,1-2H3/t17-,18+/m0/s1
• InChIKey: ZKOXFSYFDGDOAE-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(2,6-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(2,6-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(2,6-dimethylbenzyl)octahydrothieno[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): 1.2493858
• LogD (pH = 7.4): 1.5691177
• Log P: 1.5751865
• 摩尔折射率: 97.3458 cm^3
• 极化性: 38.842392 Å^3
• 极化表面积: 57.69 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: 1.87
• LOG S: -3.44
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3