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

• ChemBase编号: 758889
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C17H22N2O6S/c1-12(20)19-7-6-18(14-10-26(23,24)11-15(14)19)8-13-4-2-3-5-16(13)25-9-17(21)22/h2-5,14-15H,6-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: MOENYEGXZCOCKJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.231817
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1725142
• LogD (pH = 7.4): -4.342681
• Log P: -2.4409046
• 摩尔折射率: 92.412 cm^3
• 极化性: 37.34065 Å^3
• 极化表面积: 104.22 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: 1
• Log P: -0.3
• LOG S: -3.04
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 5