7-[(2-fluorophenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 738974
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-15-11-22-18(23-15)19(26)25-10-8-20(14-25)7-4-9-24(13-20)12-16-5-2-3-6-17(16)21/h2-3,5-6,11H,4,7-10,12-14H2,1H3,(H,22,23)
• InChIKey: DXIMZKVZJJEDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluorophenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluorophenyl)methyl]-2-(4-methyl-1H-imidazole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluorobenzyl)-2-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.242728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41465008
• LogD (pH = 7.4): 1.3531857
• Log P: 2.0766406
• 摩尔折射率: 99.5639 cm^3
• 极化性: 37.65152 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.02
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3