3-hydroxy-N-[2-(2-methylpropoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 759208
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(N1CCC2(OCC(C2)O)CC1)Nc1c(OCC(C)C)cccc1
• Canonical SMILES: CC(COc1ccccc1NC(=O)N1CCC2(CC1)OCC(C2)O)C
• InChI: InChI=1S/C19H28N2O4/c1-14(2)12-24-17-6-4-3-5-16(17)20-18(23)21-9-7-19(8-10-21)11-15(22)13-25-19/h3-6,14-15,22H,7-13H2,1-2H3,(H,20,23)
• InChIKey: SPIBUWIBEFDTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[2-(2-methylpropoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: 3-hydroxy-N-[2-(2-methylpropoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: 3-hydroxy-N-(2-isobutoxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 11.875852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5544492
• LogD (pH = 7.4): 1.5544356
• Log P: 1.5544493
• 摩尔折射率: 96.8225 cm^3
• 极化性: 37.149487 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.17
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4