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

• ChemBase编号: 851285
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C20H25FN4O/c1-23-12-9-22-18(23)14-24-11-8-20(15-24)7-2-10-25(19(20)26)13-16-3-5-17(21)6-4-16/h3-6,9,12H,2,7-8,10-11,13-15H2,1H3
• InChIKey: JXDBCNBCZQMWHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.58

JChem

• 摩尔折射率: 99.2211 cm^3
• 极化性: 37.847347 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4852134
• LogD (pH = 7.4): 1.1854593
• Log P: 1.9120991