2-(4-fluorophenoxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 455391
• 分子式: C17H22FNO4
• 平均质量: 323.3592832
• 单一同位素质量: 323.15328641
• SMILES: N1(C(=O)COc2ccc(F)cc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H22FNO4/c18-13-3-5-14(6-4-13)22-12-16(21)19-9-7-17(8-10-19)15(20)2-1-11-23-17/h3-6,15,20H,1-2,7-12H2
• InChIKey: JIOAHDPRTZYERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenoxy)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(4-fluorophenoxy)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.985148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73708665
• LogD (pH = 7.4): 0.73708653
• Log P: 0.73708665
• 摩尔折射率: 82.3064 cm^3
• 极化性: 32.06213 Å^3
• 极化表面积: 59.0 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: 1.38
• LOG S: -2.74
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3