(4aS,7aR)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-ethyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 553537
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c4c(onc4C)nc(c3)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C17H22N4O4S/c1-4-20-5-6-21(14-9-26(23,24)8-13(14)20)17(22)12-7-10(2)18-16-15(12)11(3)19-25-16/h7,13-14H,4-6,8-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: XFUCCNXXVATOOI-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-ethyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-ethyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3,6-dimethylisoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0931973
• LogD (pH = 7.4): -0.95113814
• Log P: -0.94899005
• 摩尔折射率: 95.4191 cm^3
• 极化性: 37.69656 Å^3

Provided by Chembridge

• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 7
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.79