7-[(3,4-difluorophenyl)methyl]-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 843560
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N4O/c1-2-26-11-8-24-19(26)14-25-10-7-21(15-25)6-3-9-27(20(21)28)13-16-4-5-17(22)18(23)12-16/h4-5,8,11-12H,2-3,6-7,9-10,13-15H2,1H3
• InChIKey: UMFWJDHHQFDNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): -0.01546919
• LogD (pH = 7.4): 1.6632632
• Log P: 2.4116092
• 摩尔折射率: 104.1861 cm^3
• 极化性: 39.384296 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: 2.18
• LOG S: -3.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4