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

• ChemBase编号: 820312
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(n[nH]3)C)CCN2CC(C)C)C1
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]nc(n1)C)C
• InChI: InChI=1S/C14H25N5O2S/c1-10(2)6-18-4-5-19(7-14-15-11(3)16-17-14)13-9-22(20,21)8-12(13)18/h10,12-13H,4-9H2,1-3H3,(H,15,16,17)/t12-,13+/m1/s1
• InChIKey: VWWPWOGPOPDMRS-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.53809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0330981
• LogD (pH = 7.4): 0.03388939
• Log P: 0.006344451
• 摩尔折射率: 86.1501 cm^3
• 极化性: 34.07672 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: 0.16
• LOG S: -0.72
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4