(4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 419719
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(ccc3)C)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1cccc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H25N5O2S/c1-13-4-3-5-15(21-13)8-22-6-7-23(9-16-14(2)19-12-20-16)18-11-26(24,25)10-17(18)22/h3-5,12,17-18H,6-11H2,1-2H3,(H,19,20)/t17-,18+/m0/s1
• InChIKey: PEOGEEBGQLDXDA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-[(6-methylpyridin-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7262933
• LogD (pH = 7.4): -0.85471284
• Log P: -0.8058029
• 摩尔折射率: 99.5418 cm^3
• 极化性: 39.87741 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -1.0
• LOG S: 0.42
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4