9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 580732
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C(C3)c3ccccc3)C)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-3-18-19(23-15-28-18)21(27)25-11-9-22(10-12-25)13-17(20(26)24(2)14-22)16-7-5-4-6-8-16/h4-8,15,17H,3,9-14H2,1-2H3
• InChIKey: ZZFFLVXSZBIWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8823972
• LogD (pH = 7.4): 1.8823973
• Log P: 1.8823973
• 摩尔折射率: 106.7725 cm^3
• 极化性: 40.52895 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3