8-[(3,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 590997
• 分子式: C16H19F2NO2
• 平均质量: 295.3243664
• 单一同位素质量: 295.13838529
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(c(c1)F)F)CCCO2
• InChI: InChI=1S/C16H19F2NO2/c17-13-3-2-12(10-14(13)18)11-19-8-7-16(5-1-9-21-16)6-4-15(19)20/h2-3,10H,1,4-9,11H2
• InChIKey: FDZJKMZZPMTQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(3,4-difluorobenzyl)-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): 2.056261
• LogD (pH = 7.4): 2.0562613
• Log P: 2.0562613
• 摩尔折射率: 75.2097 cm^3
• 极化性: 28.587395 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: 2.01
• LOG S: -3.07
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2