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

• ChemBase编号: 338017
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(oc1)c1ccccc1)CCCC
• Canonical SMILES: CCCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H27N3O3S/c1-2-3-9-22-10-11-23(19-15-27(24,25)14-18(19)22)12-17-13-26-20(21-17)16-7-5-4-6-8-16/h4-8,13,18-19H,2-3,9-12,14-15H2,1H3/t18-,19+/m1/s1
• InChIKey: YXIATWOPQUWOGA-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-butyl-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-butyl-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-butyl-4-[(2-phenyl-1,3-oxazol-4-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): 0.9416327
• LogD (pH = 7.4): 1.8700355
• Log P: 1.9136857
• 摩尔折射率: 114.7554 cm^3
• 极化性: 42.607117 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.81
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6