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

• ChemBase编号: 334440
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ccncc3)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)c1ccncc1)C
• InChI: InChI=1S/C17H23N3O4S/c1-12(2)9-16(21)19-7-8-20(15-11-25(23,24)10-14(15)19)17(22)13-3-5-18-6-4-13/h3-6,12,14-15H,7-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: JICRLSXPZAWZPQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(pyridine-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbutanoyl)-4-(pyridine-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-isonicotinoyl-4-(3-methylbutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66318464
• LogD (pH = 7.4): -0.66044086
• Log P: -0.6604057
• 摩尔折射率: 91.8129 cm^3
• 极化性: 36.525696 Å^3
• 极化表面积: 87.65 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: -0.76
• LOG S: -2.52
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 3