3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 471998
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: C(=O)(N1CCCC1)CCN1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCCC1)CCN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C16H28N2O3/c19-14-4-3-13-21-16(14)6-11-17(12-7-16)10-5-15(20)18-8-1-2-9-18/h14,19H,1-13H2
• InChIKey: AOQREXMEEASPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 9-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5505505
• LogD (pH = 7.4): -1.9244127
• Log P: -0.38821018
• 摩尔折射率: 81.7973 cm^3
• 极化性: 32.07293 Å^3
• 极化表面积: 53.01 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: 2.25
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3