8-[(2,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 520401
• 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)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C16H19F2NO2/c17-13-3-2-12(14(18)10-13)11-19-8-7-16(5-1-9-21-16)6-4-15(19)20/h2-3,10H,1,4-9,11H2
• InChIKey: RFZPFNRDEAOMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(2,4-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(2,4-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: 28.589333 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: 2.13
• LOG S: -3.17
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2