4-(4-fluorophenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 728032
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H26FNO3/c20-16-8-6-15(7-9-16)3-1-5-18(23)21-12-10-19(11-13-21)17(22)4-2-14-24-19/h6-9,17,22H,1-5,10-14H2
• InChIKey: AYFHNPGMPJSTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 9-[4-(4-fluorophenyl)butanoyl]-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): 1.94366
• LogD (pH = 7.4): 1.9436601
• Log P: 1.9436603
• 摩尔折射率: 90.2682 cm^3
• 极化性: 35.011288 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.85
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4