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

• ChemBase编号: 758691
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1onc(c1)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(c1)C
• InChI: InChI=1S/C14H21N3O5S/c1-10-6-11(22-15-10)7-17-5-4-16(3-2-14(18)19)12-8-23(20,21)9-13(12)17/h6,12-13H,2-5,7-9H2,1H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: IGXOTVYJSXIJHX-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3392992
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6091444
• LogD (pH = 7.4): -4.540305
• Log P: -3.558965
• 摩尔折射率: 82.288 cm^3
• 极化性: 32.919075 Å^3
• 极化表面积: 103.95 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: -1.52
• LOG S: -2.48
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5