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

• ChemBase编号: 680227
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)C)CCN2Cc2c(nc[nH]2)C)C1
• Canonical SMILES: Cc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N6O2S/c1-12-15(21-11-20-12)8-23-4-3-22(7-14-5-18-13(2)19-6-14)16-9-26(24,25)10-17(16)23/h5-6,11,16-17H,3-4,7-10H2,1-2H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: KINMONVUUMAIHU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[(2-methylpyrimidin-5-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-[(2-methylpyrimidin-5-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-[(2-methyl-5-pyrimidinyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1787863
• LogD (pH = 7.4): -1.2855718
• Log P: -1.2358732
• 摩尔折射率: 98.9181 cm^3
• 极化性: 39.006706 Å^3
• 极化表面积: 95.08 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: 7
• 质子供体: 1
• Log P: -2.24
• LOG S: -0.33
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4