7-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 395915
• 分子式: C22H23F3N2O
• 平均质量: 388.4260296
• 单一同位素质量: 388.17624803
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1cc(ccc1F)CN1CCCC2(C1=O)CCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C22H23F3N2O/c23-18-5-2-1-4-17(18)14-26-11-9-22(15-26)8-3-10-27(21(22)28)13-16-6-7-19(24)20(25)12-16/h1-2,4-7,12H,3,8-11,13-15H2
• InChIKey: ZSGVVVNMLSHEGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8725831
• LogD (pH = 7.4): 2.5105019
• Log P: 4.0191307
• 摩尔折射率: 102.4754 cm^3
• 极化性: 38.63085 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.95
• LOG S: -4.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4