(4aS,7aR)-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 849278
• 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)c3c(=O)[nH]c(nc3)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C16H24N4O4S/c1-10(2)7-19-4-5-20(14-9-25(23,24)8-13(14)19)16(22)12-6-17-11(3)18-15(12)21/h6,10,13-14H,4-5,7-9H2,1-3H3,(H,17,18,21)/t13-,14+/m1/s1
• InChIKey: OXSOPEOBIIHKIT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.011004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9242877
• LogD (pH = 7.4): -1.4316334
• Log P: -1.4101176
• 摩尔折射率: 91.7761 cm^3
• 极化性: 36.70802 Å^3
• 极化表面积: 99.15 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: 1
• Log P: -1.01
• LOG S: -2.33
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3