3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 793461
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nc(on1)CCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C)c1c(F)cccc1
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-23-10-13-6-7-14(23)12-24(11-13)18(25)9-8-17-21-19(22-26-17)15-4-2-3-5-16(15)20/h2-5,13-14H,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: WNLLOKRIPFHNMS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55965257
• LogD (pH = 7.4): 1.2163452
• Log P: 2.373397
• 摩尔折射率: 107.1227 cm^3
• 极化性: 36.94006 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.89
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4