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

• ChemBase编号: 324738
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4O/c1-2-26-12-9-24-18(26)14-25-11-8-21(15-25)7-4-10-27(20(21)28)13-16-5-3-6-17(22)19(16)23/h3,5-6,9,12H,2,4,7-8,10-11,13-15H2,1H3
• InChIKey: FMAUNKWPOZLQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-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): 0.030637586
• LogD (pH = 7.4): 1.7040566
• Log P: 2.4116092
• 摩尔折射率: 104.1861 cm^3
• 极化性: 39.38415 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: -3.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4