2-[(3,4-difluorophenyl)methyl]-8-[(1-methyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 748870
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1n(cnc1)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)Cc1cncn1C
• InChI: InChI=1S/C20H24F2N4O/c1-24-14-23-10-16(24)12-25-6-4-20(5-7-25)9-19(27)26(13-20)11-15-2-3-17(21)18(22)8-15/h2-3,8,10,14H,4-7,9,11-13H2,1H3
• InChIKey: BNORTARUQXMHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[(1-methyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[(3-methylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-[(1-methyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9016625
• LogD (pH = 7.4): 0.69415116
• Log P: 1.3897014
• 摩尔折射率: 99.9362 cm^3
• 极化性: 37.552223 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: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4