(4aS,7aR)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 417683
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3nc(on3)CC)CCN2Cc2cnccc2)C1
• Canonical SMILES: CCc1onc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O3S/c1-2-17-19-16(20-25-17)10-22-7-6-21(9-13-4-3-5-18-8-13)14-11-26(23,24)12-15(14)22/h3-5,8,14-15H,2,6-7,9-12H2,1H3/t14-,15+/m1/s1
• InChIKey: ICYRQUKOQZWJMZ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.03785937
• LogD (pH = 7.4): 0.20348679
• Log P: 0.20606327
• 摩尔折射率: 97.2431 cm^3
• 极化性: 38.289406 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.37
• LOG S: 0.42
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5