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

• ChemBase编号: 532437
• 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)O)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H22N2O6S/c20-13-3-1-12(2-4-13)9-16(21)19-8-7-18(6-5-17(22)23)14-10-26(24,25)11-15(14)19/h1-4,14-15,20H,5-11H2,(H,22,23)/t14-,15+/m1/s1
• InChIKey: CTUGTJWYFDHOGC-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9808407
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8773012
• LogD (pH = 7.4): -4.047535
• Log P: -2.649961
• 摩尔折射率: 92.7384 cm^3
• 极化性: 37.273983 Å^3
• 极化表面积: 115.22 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: 2
• Log P: -0.24
• LOG S: -2.51
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 5