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

• ChemBase编号: 538991
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3sc4c(c3)cccc4)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C17H20N2O4S2/c20-17(21)9-19-6-5-18(14-10-25(22,23)11-15(14)19)8-13-7-12-3-1-2-4-16(12)24-13/h1-4,7,14-15H,5-6,8-11H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: LNVGPEYWLKEBIL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0192604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0796338
• LogD (pH = 7.4): -1.8509116
• Log P: -1.0829998
• 摩尔折射率: 94.8018 cm^3
• 极化性: 39.365734 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.7
• LOG S: -6.35
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4