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

• ChemBase编号: 315516
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(nc(c(o1)C)CN1CCC2(CC(=O)NC2)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCC2(CC1)CNC(=O)C2)C
• InChI: InChI=1S/C22H29N3O3/c1-14-15(2)19(27-4)6-5-17(14)21-24-18(16(3)28-21)12-25-9-7-22(8-10-25)11-20(26)23-13-22/h5-6H,7-13H2,1-4H3,(H,23,26)
• InChIKey: ZAICGCRYTFYRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(4-methoxy-2,3-dimethylphenyl)-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: 14.307366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1550253
• LogD (pH = 7.4): 1.6004137
• Log P: 2.2478075
• 摩尔折射率: 119.2492 cm^3
• 极化性: 42.240776 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: 2.36
• LOG S: -4.01
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4