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

• ChemBase编号: 685938
• 分子式: C16H23N3O6S
• 平均质量: 385.43532
• 单一同位素质量: 385.13075647
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(onc3CC)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: CCc1noc(c1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O)C
• InChI: InChI=1S/C16H23N3O6S/c1-3-11-15(10(2)25-17-11)16(22)19-7-6-18(5-4-14(20)21)12-8-26(23,24)9-13(12)19/h12-13H,3-9H2,1-2H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: OTRDYTUDWBHPPU-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4294086
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5046687
• LogD (pH = 7.4): -4.456207
• Log P: -2.999316
• 摩尔折射率: 92.5162 cm^3
• 极化性: 36.078575 Å^3
• 极化表面积: 121.02 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: 8
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.32
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 5