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

• ChemBase编号: 323600
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-3-19-20(23-16-27-19)21(26)25-11-9-22(10-12-25)13-18(14-24(2)15-22)17-7-5-4-6-8-17/h4-8,16,18H,3,9-15H2,1-2H3
• InChIKey: CXCCBOLBGMJRGP-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]undecane
• IUPAC传统名: 9-(5-ethyl-1,3-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6919249
• LogD (pH = 7.4): 0.6895135
• Log P: 2.656284
• 摩尔折射率: 107.0441 cm^3
• 极化性: 40.755253 Å^3
• 极化表面积: 49.58 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: 2.17
• LOG S: -3.73
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3