2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 823434
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(Cc2n(c(nc2)C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)Cc1cnc(n1C)C
• InChI: InChI=1S/C21H27FN4O/c1-16-23-12-19(24(16)2)14-25-11-9-21(15-25)8-3-10-26(20(21)27)13-17-4-6-18(22)7-5-17/h4-7,12H,3,8-11,13-15H2,1-2H3
• InChIKey: TVCFJLAJZJKWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2,3-dimethylimidazol-4-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-7-(4-fluorobenzyl)-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): -1.5543808
• LogD (pH = 7.4): 0.36696744
• Log P: 1.8819985
• 摩尔折射率: 104.2123 cm^3
• 极化性: 39.608227 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: 1.85
• LOG S: -3.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4