5-[(4aS,7aR)-4-cyclobutanecarbonyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 817645
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cnc(C#N)cc3)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H20N4O4S/c19-8-14-5-4-13(9-20-14)18(24)22-7-6-21(17(23)12-2-1-3-12)15-10-27(25,26)11-16(15)22/h4-5,9,12,15-16H,1-3,6-7,10-11H2/t15-,16+/m1/s1
• InChIKey: GHIOSXNSPSBNJT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,7aR)-4-cyclobutanecarbonyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(4aS,7aR)-4-cyclobutanecarbonyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(4aS*,7aR*)-4-(cyclobutylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6262191
• LogD (pH = 7.4): -0.62621796
• Log P: -0.6262179
• 摩尔折射率: 95.3862 cm^3
• 极化性: 37.678436 Å^3
• 极化表面积: 111.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.14
• LOG S: -2.63
• 极化表面积: 111.44 Å^2
• 可自由旋转的化学键: 2