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

• ChemBase编号: 700214
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(CC3)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: O=C(C1(C)CC1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H24N4O3S/c1-11-12(18-10-17-11)7-19-5-6-20(15(21)16(2)3-4-16)14-9-24(22,23)8-13(14)19/h10,13-14H,3-9H2,1-2H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: FLITVVKGGICETL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(1-methylcyclopropanecarbonyl)-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-(1-methylcyclopropanecarbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methylcyclopropyl)carbonyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.055382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7258929
• LogD (pH = 7.4): -1.0077525
• Log P: -0.9627408
• 摩尔折射率: 89.1882 cm^3
• 极化性: 35.788223 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.71
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3