(1S,6R)-9-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 408404
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc(on1)CCC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C19H22N4O4/c1-26-15-5-3-2-4-14(15)19-21-17(27-22-19)8-9-18(25)23-12-6-7-13(23)11-20-16(24)10-12/h2-5,12-13H,6-11H2,1H3,(H,20,24)/t12-,13+/m1/s1
• InChIKey: VYNVYBAPZVDPJU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.946892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1169947
• LogD (pH = 7.4): 1.1169947
• Log P: 1.1169949
• 摩尔折射率: 107.9133 cm^3
• 极化性: 37.66232 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.98
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5