2-(5-ethyl-1,3-oxazole-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 553677
• 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(Cc4ccc(cc4)C(C)C)CCC3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H33N3O2/c1-4-21-22(25-17-29-21)23(28)27-13-11-24(16-27)10-5-12-26(15-24)14-19-6-8-20(9-7-19)18(2)3/h6-9,17-18H,4-5,10-16H2,1-3H3
• InChIKey: QJUMUDZYGJUOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethyl-1,3-oxazole-4-carbonyl)-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(5-ethyl-1,3-oxazole-4-carbonyl)-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-7-(4-isopropylbenzyl)-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): 0.7527998
• LogD (pH = 7.4): 2.4291208
• Log P: 3.8383281
• 摩尔折射率: 116.5259 cm^3
• 极化性: 44.434994 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.22
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3