2-(2-chloro-6-fluorophenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 571521
• 分子式: C17H21ClFNO3
• 平均质量: 341.8049432
• 单一同位素质量: 341.11939944
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H21ClFNO3/c18-13-3-1-4-14(19)12(13)11-16(22)20-8-6-17(7-9-20)15(21)5-2-10-23-17/h1,3-4,15,21H,2,5-11H2
• InChIKey: BVALDJQIFVNMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(2-chloro-6-fluorophenyl)acetyl]-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): 1.6585675
• LogD (pH = 7.4): 1.6585674
• Log P: 1.6585675
• 摩尔折射率: 85.871 cm^3
• 极化性: 33.272495 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: 1.82
• LOG S: -3.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2