2-cyclopentyl-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 434428
• 分子式: C16H27NO3
• 平均质量: 281.39048
• 单一同位素质量: 281.19909373
• SMILES: N1(C(=O)CC2CCCC2)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CC1CCCC1
• InChI: InChI=1S/C16H27NO3/c18-14-6-3-11-20-16(14)7-9-17(10-8-16)15(19)12-13-4-1-2-5-13/h13-14,18H,1-12H2
• InChIKey: XDBAQVRJURZZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-(cyclopentylacetyl)-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): 0.93501544
• LogD (pH = 7.4): 0.93501604
• Log P: 0.93501616
• 摩尔折射率: 77.3042 cm^3
• 极化性: 30.543928 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.9
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2