8-[(2,3-difluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 843642
• 分子式: C16H20F2N2O
• 平均质量: 294.3396064
• 单一同位素质量: 294.15436971
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H20F2N2O/c1-11-2-3-12(15(18)14(11)17)9-20-6-4-16(5-7-20)8-13(21)19-10-16/h2-3H,4-10H2,1H3,(H,19,21)
• InChIKey: ONBVMVGURGYSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2,3-difluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,3-difluoro-4-methylbenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.038093
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11753024
• LogD (pH = 7.4): 1.5422413
• Log P: 1.9297664
• 摩尔折射率: 77.7391 cm^3
• 极化性: 29.306768 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: 1.14
• LOG S: -2.32
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2