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

• ChemBase编号: 570008
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCCCC3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N1CCCCC1
• InChI: InChI=1S/C14H23N3O5S/c18-13(19)8-16-6-7-17(12-10-23(21,22)9-11(12)16)14(20)15-4-2-1-3-5-15/h11-12H,1-10H2,(H,18,19)/t11-,12+/m1/s1
• InChIKey: FJAFGEVNUDZNQR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-6,6-dioxo-4-(piperidine-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-6,6-dioxo-4-(piperidine-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-6,6-dioxido-4-(piperidin-1-ylcarbonyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.97141737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6442902
• LogD (pH = 7.4): -4.844534
• Log P: -3.3435867
• 摩尔折射率: 81.9483 cm^3
• 极化性: 33.05674 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.33
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 2