2-(2,3-difluoro-4-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 760430
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: c1(C(=O)N2CC3(C(=O)NCCC3)CC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C16H18F2N2O3/c1-23-11-4-3-10(12(17)13(11)18)14(21)20-8-6-16(9-20)5-2-7-19-15(16)22/h3-4H,2,5-9H2,1H3,(H,19,22)
• InChIKey: MNFHCPSUDJKRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluoro-4-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2,3-difluoro-4-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2,3-difluoro-4-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.472378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1272037
• LogD (pH = 7.4): 1.1272006
• Log P: 1.1272038
• 摩尔折射率: 79.542 cm^3
• 极化性: 29.685867 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2