8-[(2-fluoro-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 825645
• 分子式: C17H22FNO2
• 平均质量: 291.3604832
• 单一同位素质量: 291.16345717
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c(c(ccc1)C)F
• Canonical SMILES: O=C1CCC2(CCN1Cc1cccc(c1F)C)CCCO2
• InChI: InChI=1S/C17H22FNO2/c1-13-4-2-5-14(16(13)18)12-19-10-9-17(7-3-11-21-17)8-6-15(19)20/h2,4-5H,3,6-12H2,1H3
• InChIKey: GJTWQOKSHOARMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-fluoro-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(2-fluoro-3-methylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(2-fluoro-3-methylbenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4269805
• LogD (pH = 7.4): 2.4269807
• Log P: 2.4269807
• 摩尔折射率: 80.0345 cm^3
• 极化性: 30.617931 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.46
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2