8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 495917
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c1-13-16(11-26-7-5-19(6-8-26)10-17(27)24-12-19)25-18(28-13)14-3-2-4-15(9-14)20(21,22)23/h2-4,9H,5-8,10-12H2,1H3,(H,24,27)
• InChIKey: AGMFULWUMWFPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.304794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11630365
• LogD (pH = 7.4): 1.634163
• Log P: 2.2564845
• 摩尔折射率: 108.6773 cm^3
• 极化性: 37.255344 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.06
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3