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

• ChemBase编号: 361898
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(cc3)N)CCN([C@@H]2C1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C17H24N4O4S/c1-11(2)7-16(22)20-5-6-21(14-10-26(24,25)9-13(14)20)17(23)12-3-4-15(18)19-8-12/h3-4,8,11,13-14H,5-7,9-10H2,1-2H3,(H2,18,19)/t13-,14+/m1/s1
• InChIKey: NYIQPVYOCNDNMQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(6-aminopyridine-3-carbonyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(6-aminopyridine-3-carbonyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-4-(3-methylbutanoyl)-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): -1.0788527
• LogD (pH = 7.4): -0.8977994
• Log P: -0.89487416
• 摩尔折射率: 96.8268 cm^3
• 极化性: 37.68691 Å^3
• 极化表面积: 113.67 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: -0.25
• LOG S: -3.07
• 极化表面积: 113.67 Å^2
• 可自由旋转的化学键: 3