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

• ChemBase编号: 776106
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)OC)CCN([C@H]2C1)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: COC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C16H26N4O4S/c1-11(2)6-12-7-13(18-17-12)8-19-4-5-20(16(21)24-3)15-10-25(22,23)9-14(15)19/h7,11,14-15H,4-6,8-10H2,1-3H3,(H,17,18)/t14-,15+/m0/s1
• InChIKey: NZICLZQXYYUVSW-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4aR,7aS)-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: methyl (4aR,7aS)-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: methyl (4aR*,7aS*)-4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 14.354505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22328782
• LogD (pH = 7.4): 0.22711685
• Log P: 0.22716594
• 摩尔折射率: 93.4763 cm^3
• 极化性: 37.224003 Å^3
• 极化表面积: 95.6 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: 6
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.45
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5