7-[(2,3-difluorophenyl)methyl]-2-(1-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 704969
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H24F2N4O/c1-24-11-8-23-18(24)19(27)26-10-7-20(14-26)6-3-9-25(13-20)12-15-4-2-5-16(21)17(15)22/h2,4-5,8,11H,3,6-7,9-10,12-14H2,1H3
• InChIKey: FZMSGFLPQDJNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(1-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(1-methylimidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(1-methyl-1H-imidazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• LogD (pH = 5.5): 0.43632984
• LogD (pH = 7.4): 2.021273
• Log P: 2.3116484
• 摩尔折射率: 100.0855 cm^3
• 极化性: 37.35728 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 1.95
• LOG S: -3.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0