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

• ChemBase编号: 681318
• 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(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O/c1-2-25-13-10-23-19(25)15-24-12-9-21(16-24)8-3-11-26(20(21)27)14-17-4-6-18(22)7-5-17/h4-7,10,13H,2-3,8-9,11-12,14-16H2,1H3
• InChIKey: VICBPPNQEZZVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-ethyl-1H-imidazol-2-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(1-ethylimidazol-2-yl)methyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-ethyl-1H-imidazol-2-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): -0.1705886
• LogD (pH = 7.4): 1.5093645
• Log P: 2.268907
• 摩尔折射率: 103.9697 cm^3
• 极化性: 39.685196 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.99
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4