4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 672953
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(nc(c(o1)C)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1c(F)cccc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C21H27FN4O2/c1-15-18(24-20(28-15)16-5-3-4-6-17(16)22)13-26-12-11-25(2)21(14-26)8-7-19(27)23-10-9-21/h3-6H,7-14H2,1-2H3,(H,23,27)
• InChIKey: LSYZAJKGVAXEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.458185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5952134
• LogD (pH = 7.4): 0.104545906
• Log P: 1.4445202
• 摩尔折射率: 116.0198 cm^3
• 极化性: 41.075363 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.41
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3