3-[(4aR,7aS)-4-{imidazo[1,2-a]pyridin-2-ylmethyl}-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 355560
• 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)CCN2Cc1nc2n(c1)cccc2
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H22N4O4S/c22-17(23)4-6-19-7-8-20(15-12-26(24,25)11-14(15)19)9-13-10-21-5-2-1-3-16(21)18-13/h1-3,5,10,14-15H,4,6-9,11-12H2,(H,22,23)/t14-,15+/m1/s1
• InChIKey: NZVHARYKLFBOLY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-{imidazo[1,2-a]pyridin-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-{imidazo[1,2-a]pyridin-2-ylmethyl}-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.8637977
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3924325
• LogD (pH = 7.4): -3.8598986
• Log P: -3.267896
• 摩尔折射率: 95.7332 cm^3
• 极化性: 38.04507 Å^3
• 极化表面积: 95.22 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: 1
• Log P: -0.71
• LOG S: -3.42
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 5