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

• ChemBase编号: 507261
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(Cc2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(C1)CCCN(C2=O)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-15-11-22-18(23-15)13-24-10-8-20(14-24)7-4-9-25(19(20)26)12-16-5-2-3-6-17(16)21/h2-3,5-6,11H,4,7-10,12-14H2,1H3,(H,22,23)
• InChIKey: KASKKXHHFNIFMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.39

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.010591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51702434
• LogD (pH = 7.4): 1.2017376
• Log P: 1.8197932
• 摩尔折射率: 98.9159 cm^3
• 极化性: 37.852016 Å^3
• 极化表面积: 52.23 Å^2