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

• ChemBase编号: 740792
• 分子式: C15H22N2O4S2
• 平均质量: 358.47618
• 单一同位素质量: 358.10209919
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1sc(cc1)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(s1)C
• InChI: InChI=1S/C15H22N2O4S2/c1-11-2-3-12(22-11)8-17-7-6-16(5-4-15(18)19)13-9-23(20,21)10-14(13)17/h2-3,13-14H,4-10H2,1H3,(H,18,19)/t13-,14+/m1/s1
• InChIKey: AJTCQWWMHNOPEJ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.982494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4704772
• LogD (pH = 7.4): -2.1781583
• Log P: -1.473787
• 摩尔折射率: 88.3232 cm^3
• 极化性: 35.525208 Å^3
• 极化表面积: 77.92 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -4.13
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5