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

• ChemBase编号: 678285
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1c(n(nc1)C)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C15H24N4O4S/c1-11-12(7-16-17(11)2)8-19-6-5-18(4-3-15(20)21)13-9-24(22,23)10-14(13)19/h7,13-14H,3-6,8-10H2,1-2H3,(H,20,21)/t13-,14+/m1/s1
• InChIKey: DWOHPLZPHUHHMF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.068773
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7167678
• LogD (pH = 7.4): -4.36697
• Log P: -3.6943686
• 摩尔折射率: 100.4301 cm^3
• 极化性: 35.44801 Å^3
• 极化表面积: 95.74 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: 7
• 质子供体: 1
• Log P: -1.44
• LOG S: -2.64
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5