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

• ChemBase编号: 549406
• 分子式: C14H21N3O4S2
• 平均质量: 359.46424
• 单一同位素质量: 359.09734817
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(sc3)CC)CCN2CC(=O)O)C1
• Canonical SMILES: CCc1scc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C14H21N3O4S2/c1-2-13-15-10(7-22-13)5-16-3-4-17(6-14(18)19)12-9-23(20,21)8-11(12)16/h7,11-12H,2-6,8-9H2,1H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: GOKRZRGPBYLBSB-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.7500488
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.725054
• LogD (pH = 7.4): -3.569809
• Log P: -2.6895251
• 摩尔折射率: 85.4314 cm^3
• 极化性: 34.69399 Å^3
• 极化表面积: 90.81 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: -0.05
• LOG S: -3.85
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5