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

• ChemBase编号: 617544
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(=O)[nH]c(=O)[nH]3)CCN2Cc2ccccc2)C1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O4S/c23-17-8-14(19-18(24)20-17)10-22-7-6-21(9-13-4-2-1-3-5-13)15-11-27(25,26)12-16(15)22/h1-5,8,15-16H,6-7,9-12H2,(H2,19,20,23,24)/t15-,16+/m1/s1
• InChIKey: WPOOLPZMJSANHI-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.688392
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3625517
• LogD (pH = 7.4): -0.6649252
• Log P: -0.63989806
• 摩尔折射率: 100.6638 cm^3
• 极化性: 39.6905 Å^3
• 极化表面积: 98.82 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: 0.12
• LOG S: -3.46
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4