8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 618335
• 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(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C16H19F2NO2/c17-13-8-12(9-14(18)10-13)11-19-6-5-16(3-1-7-21-16)4-2-15(19)20/h8-10H,1-7,11H2
• InChIKey: BZVGTBJSDFJOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(3,5-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: 28.589447 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