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

• ChemBase编号: 437273
• 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)Cc3ccc(cc3)OC)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C17H22N2O6S/c1-25-13-4-2-12(3-5-13)8-16(20)19-7-6-18(9-17(21)22)14-10-26(23,24)11-15(14)19/h2-5,14-15H,6-11H2,1H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: VOCFNSSGVICUGE-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.93667567
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.9984818
• LogD (pH = 7.4): -4.135772
• Log P: -2.7540255
• 摩尔折射率: 92.5213 cm^3
• 极化性: 37.34192 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: 0.79
• LOG S: -4.73
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 5