1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 374397
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-14(2)11-16-13-18(26-22-16)20(25)23-9-7-21(8-10-23)17-6-4-3-5-15(17)12-19(21)24/h3-6,13-14,19,24H,7-12H2,1-2H3
• InChIKey: HDEFSIOTUBVHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(3-isobutyl-5-isoxazolyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5093985
• LogD (pH = 7.4): 2.5093992
• Log P: 2.5093992
• 摩尔折射率: 100.6325 cm^3
• 极化性: 38.012928 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 1.86
• LOG S: -3.37
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3