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

• ChemBase编号: 842779
• 分子式: C13H26N2O4S
• 平均质量: 306.42154
• 单一同位素质量: 306.16132832
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCCOC)CCOC
• Canonical SMILES: COCCCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCOC
• InChI: InChI=1S/C13H26N2O4S/c1-18-8-3-4-14-5-6-15(7-9-19-2)13-11-20(16,17)10-12(13)14/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: KCGVWLVJYPGJGF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(3-methoxypropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(3-methoxypropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-(3-methoxypropyl)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): -2.3131266
• LogD (pH = 7.4): -1.2756455
• Log P: -1.2168113
• 摩尔折射率: 77.9328 cm^3
• 极化性: 31.870636 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.28
• LOG S: 0.51
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7