(4aS,7aR)-1-(6-aminopyridine-3-carbonyl)-4-cyclobutanecarbonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 566517
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3cnc(cc3)N)CCN2C(=O)C2CCC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(nc1)N)C1CCC1
• InChI: InChI=1S/C17H22N4O4S/c18-15-5-4-12(8-19-15)17(23)21-7-6-20(16(22)11-2-1-3-11)13-9-26(24,25)10-14(13)21/h4-5,8,11,13-14H,1-3,6-7,9-10H2,(H2,18,19)/t13-,14+/m1/s1
• InChIKey: JQPQWXWRFKMHPT-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2866116
• LogD (pH = 7.4): -1.105558
• Log P: -1.1026329
• 摩尔折射率: 95.0505 cm^3
• 极化性: 36.975792 Å^3
• 极化表面积: 113.67 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: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.65
• 极化表面积: 113.67 Å^2
• 可自由旋转的化学键: 2