2-{[(4aS,7aR)-4-(carboxymethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 460518
• 分子式: C13H17N3O7S
• 平均质量: 359.35498
• 单一同位素质量: 359.0787209
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(co3)C(=O)O)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C13H17N3O7S/c17-12(18)4-16-2-1-15(9-6-24(21,22)7-10(9)16)3-11-14-8(5-23-11)13(19)20/h5,9-10H,1-4,6-7H2,(H,17,18)(H,19,20)/t9-,10+/m0/s1
• InChIKey: HFMCDTUFKGVDLX-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4583855
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -5.812003
• LogD (pH = 7.4): -8.319761
• Log P: -4.2977324
• 摩尔折射率: 78.5982 cm^3
• 极化性: 31.840576 Å^3
• 极化表面积: 141.25 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: 10
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.95
• 极化表面积: 141.25 Å^2
• 可自由旋转的化学键: 5