7-[(3,4-difluorophenyl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 730530
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nccn1C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N4O/c1-24-10-7-23-18(24)13-25-9-6-20(14-25)5-2-8-26(19(20)27)12-15-3-4-16(21)17(22)11-15/h3-4,7,10-11H,2,5-6,8-9,12-14H2,1H3
• InChIKey: JFYHROQCQTXNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3296913
• LogD (pH = 7.4): 1.3394359
• Log P: 2.0548012
• 摩尔折射率: 99.4375 cm^3
• 极化性: 37.55304 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4