7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 492222
• 分子式: C15H18F2N2O
• 平均质量: 280.3130264
• 单一同位素质量: 280.13871965
• SMILES: C1(=O)N(Cc2c(c(F)ccc2)F)CCCC21CNCC2
• Canonical SMILES: O=C1N(CCCC21CNCC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C15H18F2N2O/c16-12-4-1-3-11(13(12)17)9-19-8-2-5-15(14(19)20)6-7-18-10-15/h1,3-4,18H,2,5-10H2
• InChIKey: UAQAXVDIBWBWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4679292
• LogD (pH = 7.4): -1.1823103
• Log P: 1.7689075
• 摩尔折射率: 72.3517 cm^3
• 极化性: 27.549828 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 1.66
• LOG S: -2.66
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2