2-[(4aR,7aS)-4-[(5-methylthiophen-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 597636
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3sc(cc3)C)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)C
• InChI: InChI=1S/C14H20N2O4S2/c1-10-2-3-11(21-10)6-15-4-5-16(7-14(17)18)13-9-22(19,20)8-12(13)15/h2-3,12-13H,4-9H2,1H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: OBRAVSXQWFSMEM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(5-methylthiophen-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-4-[(5-methylthiophen-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-4-[(5-methyl-2-thienyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7239528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6338987
• LogD (pH = 7.4): -2.3909423
• Log P: -1.6237227
• 摩尔折射率: 83.6238 cm^3
• 极化性: 33.697483 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: 0.68
• LOG S: -4.36
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4