8-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 360980
• 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(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CCC1=O)CCCO2)C
• InChI: InChI=1S/C17H22FNO2/c1-13-3-4-15(18)11-14(13)12-19-9-8-17(6-2-10-21-17)7-5-16(19)20/h3-4,11H,2,5-10,12H2,1H3
• InChIKey: QLACLGUHHZKRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(5-fluoro-2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(5-fluoro-2-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: 30.616549 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