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

• ChemBase编号: 571826
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nc(n[nH]1)C
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]nc(n1)C)C1CCC1
• InChI: InChI=1S/C15H23N5O3S/c1-10-16-14(18-17-10)7-19-5-6-20(15(21)11-3-2-4-11)13-9-24(22,23)8-12(13)19/h11-13H,2-9H2,1H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: JSKTTXNOUAFGML-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-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: 8.532611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6437679
• LogD (pH = 7.4): -0.6725237
• Log P: -0.6425344
• 摩尔折射率: 88.6773 cm^3
• 极化性: 34.938198 Å^3
• 极化表面积: 99.26 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: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.01
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3