2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 448403
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(C(=O)N2CC3(CN(CCCc4ccccc4)CCC3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C24H33N3O2/c1-3-21-22(19(2)29-25-21)23(28)27-16-13-24(18-27)12-8-15-26(17-24)14-7-11-20-9-5-4-6-10-20/h4-6,9-10H,3,7-8,11-18H2,1-2H3
• InChIKey: PYYHMLDMPCZXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33552626
• LogD (pH = 7.4): 1.7405462
• Log P: 3.6727362
• 摩尔折射率: 117.4901 cm^3
• 极化性: 44.360046 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5