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

• ChemBase编号: 570572
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CCC3)CCN([C@H]2C1)C(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CCC1)Cc1onc(c1)C
• InChI: InChI=1S/C17H23N3O5S/c1-11-7-13(25-18-11)8-16(21)19-5-6-20(17(22)12-3-2-4-12)15-10-26(23,24)9-14(15)19/h7,12,14-15H,2-6,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: PTZFAAQIPBNCFH-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclobutanecarbonyl-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(3-methyl-5-isoxazolyl)acetyl]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): -1.2544154
• LogD (pH = 7.4): -1.25441
• Log P: -1.2544099
• 摩尔折射率: 92.1559 cm^3
• 极化性: 36.583195 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: -0.65
• LOG S: -2.74
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3