2-(2-{[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 616866
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(OCC(=O)O)cccc3)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccccc1OCC(=O)O)C
• InChI: InChI=1S/C19H28N2O5S/c1-14(2)9-20-7-8-21(17-13-27(24,25)12-16(17)20)10-15-5-3-4-6-18(15)26-11-19(22)23/h3-6,14,16-17H,7-13H2,1-2H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: LPRVRSQNIRTXPX-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[(4aS,7aR)-4-(2-methylpropyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[(4aS*,7aR*)-4-isobutyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1661348
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.593045
• LogD (pH = 7.4): -2.0771415
• Log P: -1.5843614
• 摩尔折射率: 101.885 cm^3
• 极化性: 41.257633 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.91
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 7