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

• ChemBase编号: 662376
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(=O)nccc3)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C19H22N4O4S/c24-18(12-22-8-4-7-20-19(22)25)23-10-9-21(11-15-5-2-1-3-6-15)16-13-28(26,27)14-17(16)23/h1-8,16-17H,9-14H2/t16-,17+/m1/s1
• InChIKey: CEORXAUJYRIPSA-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.162846
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0917287
• LogD (pH = 7.4): -0.9549095
• Log P: -0.9528539
• 摩尔折射率: 103.2806 cm^3
• 极化性: 40.738037 Å^3
• 极化表面积: 90.36 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: 0
• Log P: -0.22
• LOG S: -3.26
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 4