5-{2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 587706
• 分子式: C16H24N4O6S
• 平均质量: 400.44996
• 单一同位素质量: 400.14165551
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)CCc1c(=O)n(c(=O)[nH]c1)C
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H24N4O6S/c1-18-15(22)11(7-17-16(18)23)3-4-19-5-6-20(14(21)8-26-2)13-10-27(24,25)9-12(13)19/h7,12-13H,3-6,8-10H2,1-2H3,(H,17,23)/t12-,13+/m0/s1
• InChIKey: GMRPEWFPDRMMKW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(4aS,7aR)-4-(2-methoxyacetyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]ethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 11.085987
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9360301
• LogD (pH = 7.4): -2.84109
• Log P: -2.8396444
• 摩尔折射率: 95.1965 cm^3
• 极化性: 37.99558 Å^3
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.63
• 极化表面积: 121.78 Å^2
• 可自由旋转的化学键: 5