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

• ChemBase编号: 451446
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(=O)[nH]c(=O)[nH]c3)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1c[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C16H24N4O5S/c1-10(2)7-19-3-4-20(13-9-26(24,25)8-12(13)19)14(21)5-11-6-17-16(23)18-15(11)22/h6,10,12-13H,3-5,7-9H2,1-2H3,(H2,17,18,22,23)/t12-,13+/m1/s1
• InChIKey: PLTORWQOHQBKKE-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6735525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3451715
• LogD (pH = 7.4): -1.8384957
• Log P: -1.8236904
• 摩尔折射率: 92.9449 cm^3
• 极化性: 37.24808 Å^3
• 极化表面积: 115.89 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: 2
• Log P: 0.03
• LOG S: -3.34
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 4