2-[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile

• ChemBase编号: 681347
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(C#N)cccc3)CCN([C@@H]2C1)C
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H17N3O3S/c1-17-6-7-18(14-10-22(20,21)9-13(14)17)15(19)12-5-3-2-4-11(12)8-16/h2-5,13-14H,6-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: DSXKBMVIXHBLPX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-methyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 2-[(4aS,7aR)-4-methyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile
• 别名: 2-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3160746
• LogD (pH = 7.4): -0.24661648
• Log P: -0.24565504
• 摩尔折射率: 81.6437 cm^3
• 极化性: 32.17236 Å^3
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.17
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 1