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

• ChemBase编号: 511016
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CC(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-4-13-8-14(24-18-13)9-19-5-6-20(17(21)7-12(2)3)16-11-25(22,23)10-15(16)19/h8,12,15-16H,4-7,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: JUPMGSWSTOFOFO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-ethyl-5-isoxazolyl)methyl]-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): 0.2984444
• LogD (pH = 7.4): 0.31688336
• Log P: 0.3171236
• 摩尔折射率: 94.1786 cm^3
• 极化性: 37.531746 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.62
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5