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

• ChemBase编号: 457887
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(on1)CCCC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(C)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H24N4O3/c1-13-5-2-3-6-16(13)20-22-18(27-23-20)7-4-8-19(26)24-14-9-10-15(24)12-21-17(25)11-14/h2-3,5-6,14-15H,4,7-12H2,1H3,(H,21,25)/t14-,15+/m1/s1
• InChIKey: GVOWQSOBACKHGY-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.233125
• LogD (pH = 7.4): 2.233125
• Log P: 2.2331252
• 摩尔折射率: 111.0923 cm^3
• 极化性: 38.71368 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.59
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5