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

• ChemBase编号: 781383
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)[nH]c(nc3)C)CCN([C@@H]2C1)C(=O)C1CC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc([nH]c1=O)C)C1CC1
• InChI: InChI=1S/C16H20N4O5S/c1-9-17-6-11(14(21)18-9)16(23)20-5-4-19(15(22)10-2-3-10)12-7-26(24,25)8-13(12)20/h6,10,12-13H,2-5,7-8H2,1H3,(H,17,18,21)/t12-,13+/m1/s1
• InChIKey: ASFYJAJDMQYBBW-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 89.7023 cm^3
• 极化性: 35.768883 Å^3
• 极化表面积: 116.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.0107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.64785
• LogD (pH = 7.4): -2.6570334
• Log P: -2.6477304

Provided by Chembridge

• 极化表面积: 120.51 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: -2.65
• LOG S: -1.02