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

• ChemBase编号: 570922
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)CCCC)CC2)CS(=O)(=O)C3)c(nc(o1)C)C
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C17H25N3O5S/c1-4-5-6-15(21)19-7-8-20(14-10-26(23,24)9-13(14)19)17(22)16-11(2)18-12(3)25-16/h13-14H,4-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: PRDBACUXUBLUDT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-pentanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(dimethyl-1,3-oxazole-5-carbonyl)-4-pentanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4-pentanoyloctahydrothieno[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): -1.1688576
• LogD (pH = 7.4): -1.1688564
• Log P: -1.1688563
• 摩尔折射率: 93.6413 cm^3
• 极化性: 37.02499 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.27
• LOG S: -2.22
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4