4-{[(4aS,7aR)-4-(carboxymethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 690645
• 分子式: C14H19N3O7S
• 平均质量: 373.38156
• 单一同位素质量: 373.09437096
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CC(=O)O)CCN2Cc2c(noc2C)C(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1c(C)onc1C(=O)O
• InChI: InChI=1S/C14H19N3O7S/c1-8-9(13(14(20)21)15-24-8)4-16-2-3-17(5-12(18)19)11-7-25(22,23)6-10(11)16/h10-11H,2-7H2,1H3,(H,18,19)(H,20,21)/t10-,11+/m0/s1
• InChIKey: OXPCRKKVFJBJJA-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.501169
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -5.3645186
• LogD (pH = 7.4): -7.7922096
• Log P: -3.8325534
• 摩尔折射率: 85.1535 cm^3
• 极化性: 33.585785 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: -1.0
• LOG S: -3.14
• 极化表面积: 141.25 Å^2
• 可自由旋转的化学键: 5