8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 314099
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC2(CC1)CNC(=O)C2)F)F
• InChI: InChI=1S/C16H20F2N2O2/c1-22-13-3-2-12(17)15(18)11(13)9-20-6-4-16(5-7-20)8-14(21)19-10-16/h2-3H,4-10H2,1H3,(H,19,21)
• InChIKey: ISUKQZFWUFCPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2,3-difluoro-6-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.762212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3568769
• LogD (pH = 7.4): 1.0787456
• Log P: 1.2586738
• 摩尔折射率: 79.1611 cm^3
• 极化性: 30.100483 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3