(4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 328814
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cnc(nc1)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C15H22N4O3S/c1-3-15(20)19-5-4-18(8-12-6-16-11(2)17-7-12)13-9-23(21,22)10-14(13)19/h6-7,13-14H,3-5,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: FMRGQEWOPRKFRN-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-methylpyrimidin-5-yl)methyl]-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-5-pyrimidinyl)methyl]-4-propionyloctahydrothieno[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): -0.90477794
• LogD (pH = 7.4): -0.89041936
• Log P: -0.89023316
• 摩尔折射率: 85.7798 cm^3
• 极化性: 34.227467 Å^3
• 极化表面积: 83.47 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: -1.15
• LOG S: -2.0
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3