1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-methyl-3-phenylbutan-1-one

• ChemBase编号: 714879
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)CC(c1ccccc1)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C20H29NO3/c1-19(2,16-7-4-3-5-8-16)15-18(23)21-12-10-20(11-13-21)17(22)9-6-14-24-20/h3-5,7-8,17,22H,6,9-15H2,1-2H3
• InChIKey: LRXVQHNZZDXVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-methyl-3-phenylbutan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-methyl-3-phenylbutan-1-one
• 别名: 9-(3-methyl-3-phenylbutanoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9434556
• LogD (pH = 7.4): 1.9434557
• Log P: 1.9434558
• 摩尔折射率: 94.4745 cm^3
• 极化性: 37.169857 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.03
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3