(4aS,7aR)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-cyclobutanecarbonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 480320
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nc2c([nH]1)cccc2)C1CCC1
• InChI: InChI=1S/C19H24N4O3S/c24-19(13-4-3-5-13)23-9-8-22(16-11-27(25,26)12-17(16)23)10-18-20-14-6-1-2-7-15(14)21-18/h1-2,6-7,13,16-17H,3-5,8-12H2,(H,20,21)/t16-,17+/m0/s1
• InChIKey: JURQBGDJFLXLQQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-cyclobutanecarbonyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-cyclobutanecarbonyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(1H-benzimidazol-2-ylmethyl)-4-(cyclobutylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 11.480109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22214572
• LogD (pH = 7.4): 0.3503736
• Log P: 0.35233697
• 摩尔折射率: 100.1019 cm^3
• 极化性: 41.46832 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: 1.8
• LOG S: -3.57
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3