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

• ChemBase编号: 397371
• 分子式: C14H25N3O5S
• 平均质量: 347.4304
• 单一同位素质量: 347.15149192
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCC(=O)NC(C)C)CCN2CC(=O)O
• Canonical SMILES: CC(NC(=O)CCN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O)C
• InChI: InChI=1S/C14H25N3O5S/c1-10(2)15-13(18)3-4-16-5-6-17(7-14(19)20)12-9-23(21,22)8-11(12)16/h10-12H,3-9H2,1-2H3,(H,15,18)(H,19,20)/t11-,12+/m0/s1
• InChIKey: SAASZBMIFPDQHM-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9540334
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.404781
• LogD (pH = 7.4): -4.9341397
• Log P: -4.3934927
• 摩尔折射率: 83.7353 cm^3
• 极化性: 34.130455 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.14
• LOG S: -4.14
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 6