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

• ChemBase编号: 485090
• 分子式: C15H24N2O5S
• 平均质量: 344.42646
• 单一同位素质量: 344.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCCC3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1CCCC1
• InChI: InChI=1S/C15H24N2O5S/c18-14(19)5-6-16-7-8-17(15(20)11-3-1-2-4-11)13-10-23(21,22)9-12(13)16/h11-13H,1-10H2,(H,18,19)/t12-,13+/m1/s1
• InChIKey: IZDNFULSGMZRDL-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.869797
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8061404
• LogD (pH = 7.4): -3.942882
• Log P: -2.533655
• 摩尔折射率: 82.6368 cm^3
• 极化性: 33.717842 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.26
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4