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

• ChemBase编号: 732776
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)OC(C)C)CCN([C@@H]2C1)Cc1c(nc[nH]1)C
• Canonical SMILES: CC(OC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1[nH]cnc1C)C
• InChI: InChI=1S/C15H24N4O4S/c1-10(2)23-15(20)19-5-4-18(6-12-11(3)16-9-17-12)13-7-24(21,22)8-14(13)19/h9-10,13-14H,4-8H2,1-3H3,(H,16,17)/t13-,14+/m1/s1
• InChIKey: VTDCGXHWNDBLDJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (4aS,7aR)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: isopropyl (4aS,7aR)-4-[(5-methyl-3H-imidazol-4-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: isopropyl (4aS*,7aR*)-4-[(4-methyl-1H-imidazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 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): -1.6684905
• LogD (pH = 7.4): -0.9508668
• Log P: -0.9058772
• 摩尔折射率: 88.079 cm^3
• 极化性: 35.4046 Å^3
• 极化表面积: 95.6 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: -0.36
• LOG S: -1.79
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4