2-[(4aR,7aS)-4-[(cyclohexylmethyl)carbamoyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 325171
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCC3CCCCC3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C16H27N3O5S/c20-15(21)9-18-6-7-19(14-11-25(23,24)10-13(14)18)16(22)17-8-12-4-2-1-3-5-12/h12-14H,1-11H2,(H,17,22)(H,20,21)/t13-,14+/m1/s1
• InChIKey: PEDGJWBWWVCYFW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(cyclohexylmethyl)carbamoyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-4-(cyclohexylmethylcarbamoyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-4-{[(cyclohexylmethyl)amino]carbonyl}-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9642706
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6273293
• LogD (pH = 7.4): -3.8028798
• Log P: -2.3550153
• 摩尔折射率: 90.6546 cm^3
• 极化性: 36.703598 Å^3
• 极化表面积: 107.02 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: 2
• Log P: 1.83
• LOG S: -5.56
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4