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

• ChemBase编号: 599655
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-16-20(14-26-10-8-23(9-11-26)13-21(27)24-15-23)25-22(28-16)19-7-6-17-4-2-3-5-18(17)12-19/h2-7,12H,8-11,13-15H2,1H3,(H,24,27)
• InChIKey: NWHHKGLBYGFLCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.305038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.019045992
• LogD (pH = 7.4): 1.7338704
• Log P: 2.3681128
• 摩尔折射率: 119.1538 cm^3
• 极化性: 43.731674 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.07
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3