1-{2-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 466446
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3c(=O)[nH]c(=O)c(c3)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O5S/c1-3-17-4-5-19(12-9-25(23,24)8-11(12)17)13(20)7-18-6-10(2)14(21)16-15(18)22/h6,11-12H,3-5,7-9H2,1-2H3,(H,16,21,22)/t11-,12+/m1/s1
• InChIKey: DNDANBYUAHEVMV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aS,7aR)-4-ethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(4aS,7aR)-4-ethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3038518
• LogD (pH = 7.4): -2.1375384
• Log P: -2.1338532
• 摩尔折射率: 88.6642 cm^3
• 极化性: 35.424603 Å^3
• 极化表面积: 107.1 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: -1.01
• LOG S: -2.35
• 极化表面积: 112.55 Å^2
• 可自由旋转的化学键: 3