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

• ChemBase编号: 534018
• 分子式: C15H19N3O5S
• 平均质量: 353.39346
• 单一同位素质量: 353.10454172
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(C(=O)c3noc(c3)C)CCN2C(=O)C2CC2)C1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc(c1)C)C1CC1
• InChI: InChI=1S/C15H19N3O5S/c1-9-6-11(16-23-9)15(20)18-5-4-17(14(19)10-2-3-10)12-7-24(21,22)8-13(12)18/h6,10,12-13H,2-5,7-8H2,1H3/t12-,13+/m1/s1
• InChIKey: XRJGOVPFGIBYMI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(5-methyl-1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(5-methyl-1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-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): -1.145104
• LogD (pH = 7.4): -1.1451036
• Log P: -1.1451036
• 摩尔折射率: 83.8122 cm^3
• 极化性: 32.754044 Å^3
• 极化表面积: 100.79 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: 6
• 质子供体: 0
• Log P: -2.22
• LOG S: -1.19
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2