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

• ChemBase编号: 574451
• 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](C1)N(CCC(=O)O)CCN2Cc1nc(co1)C(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C14H19N3O7S/c18-13(19)1-2-16-3-4-17(11-8-25(22,23)7-10(11)16)5-12-15-9(6-24-12)14(20)21/h6,10-11H,1-5,7-8H2,(H,18,19)(H,20,21)/t10-,11+/m1/s1
• InChIKey: VYGFFMHIPBMYCS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aS,7aR)-4-(2-carboxyethyl)-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-(2-carboxyethyl)-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-(2-carboxyethyl)-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: 3.1657276
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -5.467603
• LogD (pH = 7.4): -8.070044
• Log P: -4.2023115
• 摩尔折射率: 83.2976 cm^3
• 极化性: 33.651127 Å^3
• 极化表面积: 141.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 2
• Log P: -1.49
• LOG S: -2.72
• 极化表面积: 141.25 Å^2
• 可自由旋转的化学键: 6