(4aS,7aR)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 839985
• 分子式: C17H18N4O5S
• 平均质量: 390.41362
• 单一同位素质量: 390.0997907
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3onc(c3)C)CCN([C@@H]2C1)C(=O)c1ncccc1
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H18N4O5S/c1-11-8-15(26-19-11)17(23)21-7-6-20(13-9-27(24,25)10-14(13)21)16(22)12-4-2-3-5-18-12/h2-5,8,13-14H,6-7,9-10H2,1H3/t13-,14+/m1/s1
• InChIKey: BLSLJIXZZMJFGA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methyl-1,2-oxazole-5-carbonyl)-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-methyl-5-isoxazolyl)carbonyl]-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4366041
• LogD (pH = 7.4): -1.436588
• Log P: -1.4365878
• 摩尔折射率: 94.2459 cm^3
• 极化性: 36.422424 Å^3
• 极化表面积: 113.68 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: 7
• 质子供体: 0
• Log P: -2.96
• LOG S: -0.83
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 2