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

• ChemBase编号: 662145
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C20H24N2O3/c1-2-5-17-15(13-21-25-17)19(24)22-10-8-20(9-11-22)16-7-4-3-6-14(16)12-18(20)23/h3-4,6-7,13,18,23H,2,5,8-12H2,1H3
• InChIKey: IMVMUBQALJUYCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-propyl-1,2-oxazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-(5-propyl-1,2-oxazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(5-propyl-4-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): 2.1925564
• LogD (pH = 7.4): 2.1925566
• Log P: 2.1925569
• 摩尔折射率: 96.6617 cm^3
• 极化性: 36.174034 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: 1.72
• LOG S: -3.15
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3