2-[(3,4-difluorophenyl)methyl]-8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 557201
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1n(cnc1)CC)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCn1cncc1CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N4O/c1-2-26-15-24-11-17(26)13-25-7-5-21(6-8-25)10-20(28)27(14-21)12-16-3-4-18(22)19(23)9-16/h3-4,9,11,15H,2,5-8,10,12-14H2,1H3
• InChIKey: JANWQFWESCHLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[(3-ethylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.59800124
• LogD (pH = 7.4): 1.0181546
• Log P: 1.7465093
• 摩尔折射率: 104.6848 cm^3
• 极化性: 39.38348 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5