2-(3,4-difluorobenzoyl)-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 777394
• 分子式: C22H22F4N2O
• 平均质量: 406.4164928
• 单一同位素质量: 406.16682621
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H22F4N2O/c23-17-6-5-15(11-19(17)25)21(29)28-10-8-22(14-28)7-2-9-27(13-22)12-16-3-1-4-18(24)20(16)26/h1,3-6,11H,2,7-10,12-14H2
• InChIKey: PNQGHDGBWUFNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorobenzoyl)-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3,4-difluorobenzoyl)-7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(3,4-difluorobenzoyl)-7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2381291
• LogD (pH = 7.4): 3.8229084
• Log P: 4.114301
• 摩尔折射率: 103.1896 cm^3
• 极化性: 38.17832 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: 4.06
• LOG S: -5.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3