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

• ChemBase编号: 463480
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(nc(c(o1)C)CN1CCC2(CC(=O)NC2)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCC2(CC1)CNC(=O)C2)C)F
• InChI: InChI=1S/C20H24FN3O3/c1-13-17(11-24-7-5-20(6-8-24)10-18(25)22-12-20)23-19(27-13)15-9-14(26-2)3-4-16(15)21/h3-4,9H,5-8,10-12H2,1-2H3,(H,22,25)
• InChIKey: YQQVGWPTNNZOKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.933715
• LogD (pH = 7.4): 0.8017535
• Log P: 1.3636667
• 摩尔折射率: 109.3832 cm^3
• 极化性: 38.41001 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.14
• LOG S: -2.9
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4