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

• ChemBase编号: 563544
• 分子式: C17H26N4O5S
• 平均质量: 398.47714
• 单一同位素质量: 398.16239095
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(=O)nc(cc3C)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H26N4O5S/c1-12-8-13(2)21(17(23)18-12)9-16(22)20-5-4-19(6-7-26-3)14-10-27(24,25)11-15(14)20/h8,14-15H,4-7,9-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: KNSBSMUMIPSTMS-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.153223
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.3625538
• LogD (pH = 7.4): -2.2675116
• Log P: -2.2661548
• 摩尔折射率: 100.0071 cm^3
• 极化性: 39.272797 Å^3
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.61
• LOG S: -2.04
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 5