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

• ChemBase编号: 662146
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)[nH]cnc3)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc[nH]c1=O)C
• InChI: InChI=1S/C16H22N4O5S/c1-10(2)5-14(21)19-3-4-20(13-8-26(24,25)7-12(13)19)16(23)11-6-17-9-18-15(11)22/h6,9-10,12-13H,3-5,7-8H2,1-2H3,(H,17,18,22)/t12-,13+/m1/s1
• InChIKey: VGKYRSXFEDYYNO-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0441892
• LogD (pH = 7.4): -2.0508249
• Log P: -2.0441015
• 摩尔折射率: 91.5891 cm^3
• 极化性: 36.47435 Å^3
• 极化表面积: 116.22 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: -2.21
• LOG S: -1.41
• 极化表面积: 120.51 Å^2
• 可自由旋转的化学键: 3