3-[(4aR,7aS)-4-[(1-methyl-1H-imidazol-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 827862
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1n(ccn1)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nccn1C
• InChI: InChI=1S/C14H22N4O4S/c1-16-5-3-15-13(16)8-18-7-6-17(4-2-14(19)20)11-9-23(21,22)10-12(11)18/h3,5,11-12H,2,4,6-10H2,1H3,(H,19,20)/t11-,12+/m1/s1
• InChIKey: XOGUNGVWOJJXNT-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8257427
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6939352
• LogD (pH = 7.4): -4.1615057
• Log P: -3.529568
• 摩尔折射率: 83.5555 cm^3
• 极化性: 33.702446 Å^3
• 极化表面积: 95.74 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: -1.1
• LOG S: -2.83
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5