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

• ChemBase编号: 728735
• 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(cc(c1)F)F
• Canonical SMILES: CCn1cncc1CN1CCC2(CC1)CN(C(=O)C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H26F2N4O/c1-2-26-15-24-11-19(26)13-25-5-3-21(4-6-25)10-20(28)27(14-21)12-16-7-17(22)9-18(23)8-16/h7-9,11,15H,2-6,10,12-14H2,1H3
• InChIKey: WXSQKWHOWOLKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[(1-ethyl-1H-imidazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[(3-ethylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-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: 39.385574 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: 1.62
• LOG S: -3.42
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5