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

• ChemBase编号: 762694
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C)CCN([C@H]2C1)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-3-5-15(6-4-13)17-9-16(26-20-17)10-21-7-8-22(14(2)23)19-12-27(24,25)11-18(19)21/h3-6,9,18-19H,7-8,10-12H2,1-2H3/t18-,19+/m0/s1
• InChIKey: BIYHBOHMYRHVAZ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-acetyl-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-acetyl-4-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-acetyl-4-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}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): 0.55335736
• LogD (pH = 7.4): 0.5989773
• Log P: 0.599591
• 摩尔折射率: 100.9891 cm^3
• 极化性: 41.058907 Å^3
• 极化表面积: 83.72 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: 0.51
• LOG S: -2.48
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3