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

• ChemBase编号: 624237
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)[nH]c(nc3)C)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C17H24N4O4S/c1-11(2)4-5-20-6-7-21(15-10-26(24,25)9-14(15)20)17(23)13-8-18-12(3)19-16(13)22/h4,8,14-15H,5-7,9-10H2,1-3H3,(H,18,19,22)/t14-,15+/m1/s1
• InChIKey: HCMHYLOXQDVEBE-CABCVRRESA-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-methyl-5-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4181478
• LogD (pH = 7.4): -1.3042933
• Log P: -1.2931747
• 摩尔折射率: 97.1501 cm^3
• 极化性: 38.2896 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: -0.5
• LOG S: -2.86
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3