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

• ChemBase编号: 618993
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(=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)Cc1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C17H26N4O4S/c1-11(2)8-20-4-5-21(15-10-26(24,25)9-14(15)20)16(22)6-13-7-18-12(3)19-17(13)23/h7,11,14-15H,4-6,8-10H2,1-3H3,(H,18,19,23)/t14-,15+/m1/s1
• InChIKey: KLVOFMVLNDKIOP-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9990134
• LogD (pH = 7.4): -1.4955784
• Log P: -1.4774834
• 摩尔折射率: 96.3253 cm^3
• 极化性: 38.537548 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.27
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 4