(4aS,7aR)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 536889
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)CC)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1noc(c1)CC
• InChI: InChI=1S/C15H23N3O4S/c1-3-5-17-6-7-18(14-10-23(20,21)9-13(14)17)15(19)12-8-11(4-2)22-16-12/h8,13-14H,3-7,9-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: PRQKUZNCZJFOBV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-3-isoxazolyl)carbonyl]-4-propyloctahydrothieno[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): 0.097564526
• LogD (pH = 7.4): 0.24776432
• Log P: 0.25005856
• 摩尔折射率: 85.9384 cm^3
• 极化性: 33.681366 Å^3
• 极化表面积: 83.72 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: -0.38
• LOG S: -2.67
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4