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

• ChemBase编号: 313277
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncoc3C)CCN([C@@H]2C1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncoc1C)C1CCC1
• InChI: InChI=1S/C16H21N3O5S/c1-10-14(17-9-24-10)16(21)19-6-5-18(15(20)11-3-2-4-11)12-7-25(22,23)8-13(12)19/h9,11-13H,2-8H2,1H3/t12-,13+/m1/s1
• InChIKey: JYCGKVALKWVJRH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-(5-methyl-1,3-oxazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(5-methyl-1,3-oxazol-4-yl)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): -1.1231897
• LogD (pH = 7.4): -1.123189
• Log P: -1.123189
• 摩尔折射率: 87.6806 cm^3
• 极化性: 34.56984 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: -1.62
• LOG S: -1.8
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2