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

• ChemBase编号: 584624
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)C)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)c1noc(c1)C)C
• InChI: InChI=1S/C16H23N3O5S/c1-10(2)6-15(20)18-4-5-19(14-9-25(22,23)8-13(14)18)16(21)12-7-11(3)24-17-12/h7,10,13-14H,4-6,8-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: FOSFHAHHVVPAJW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-methyl-1,2-oxazole-3-carbonyl)-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbutanoyl)-4-[(5-methyl-3-isoxazolyl)carbonyl]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): -0.49277663
• LogD (pH = 7.4): -0.49277624
• Log P: -0.49277624
• 摩尔折射率: 90.1895 cm^3
• 极化性: 35.277557 Å^3
• 极化表面积: 100.79 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: 6
• 质子供体: 0
• Log P: -1.18
• LOG S: -2.2
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3