9-[(2,4-difluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 637073
• 分子式: C18H24F2N2O
• 平均质量: 322.3927664
• 单一同位素质量: 322.18566984
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)F)F)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccc(cc2F)F)CCC1=O
• InChI: InChI=1S/C18H24F2N2O/c1-2-22-13-18(6-5-17(22)23)7-9-21(10-8-18)12-14-3-4-15(19)11-16(14)20/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: VCDHSQBZNYZHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,4-difluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,4-difluorophenyl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,4-difluorobenzyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.32660523
• LogD (pH = 7.4): 2.0107672
• Log P: 2.4413977
• 摩尔折射率: 86.9442 cm^3
• 极化性: 33.04346 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.79
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3