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

• ChemBase编号: 845087
• 分子式: C14H24N2O3S
• 平均质量: 300.41696
• 单一同位素质量: 300.15076364
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CC#CCC)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC#CCC
• InChI: InChI=1S/C14H24N2O3S/c1-3-4-5-6-15-7-8-16(9-10-19-2)14-12-20(17,18)11-13(14)15/h13-14H,3,6-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: SKASPTHJTCRLJP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-(pent-2-yn-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyethyl)-4-(pent-2-yn-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methoxyethyl)-4-pent-2-yn-1-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35423157
• LogD (pH = 7.4): 0.26158816
• Log P: 0.2792863
• 摩尔折射率: 79.7059 cm^3
• 极化性: 31.896973 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -0.54
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6