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

• ChemBase编号: 602455
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nc(nc(c3)C)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C16H24N4O4S/c1-11-8-13(18-12(2)17-11)16(21)20-5-4-19(6-7-24-3)14-9-25(22,23)10-15(14)20/h8,14-15H,4-7,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: CDWNVSIDJWZMSW-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1229461
• LogD (pH = 7.4): -1.0673954
• Log P: -1.0666394
• 摩尔折射率: 92.4738 cm^3
• 极化性: 36.518547 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.23
• LOG S: -2.15
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4