3-[(4aR,7aS)-4-(1H-1,3-benzodiazol-2-ylmethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 732602
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1nc2c([nH]1)cccc2
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N4O4S/c22-17(23)5-6-20-7-8-21(15-11-26(24,25)10-14(15)20)9-16-18-12-3-1-2-4-13(12)19-16/h1-4,14-15H,5-11H2,(H,18,19)(H,22,23)/t14-,15+/m1/s1
• InChIKey: UJHBJONJTCOKAY-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8179698
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9138281
• LogD (pH = 7.4): -3.6033728
• Log P: -2.950894
• 摩尔折射率: 94.6145 cm^3
• 极化性: 39.3593 Å^3
• 极化表面积: 106.6 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: 2
• Log P: 0.45
• LOG S: -4.41
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5