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

• ChemBase编号: 414883
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccc(C#N)cc3)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C19H23N3O3S/c1-14(2)7-8-21-9-10-22(18-13-26(24,25)12-17(18)21)19(23)16-5-3-15(11-20)4-6-16/h3-7,17-18H,8-10,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: DGCSJDGGRLCBBZ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]benzonitrile
• 别名: 4-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-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): 1.0294193
• LogD (pH = 7.4): 1.1143926
• Log P: 1.115591
• 摩尔折射率: 100.7619 cm^3
• 极化性: 39.26378 Å^3
• 极化表面积: 81.48 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: 0
• Log P: 1.27
• LOG S: -3.27
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 3