7-[(3,4-difluorophenyl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 759619
• 分子式: C20H26F2N4
• 平均质量: 360.4440464
• 单一同位素质量: 360.21255329
• SMILES: c1(n(ccn1)C)CN1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C20H26F2N4/c1-24-10-7-23-19(24)13-26-9-6-20(15-26)5-2-8-25(14-20)12-16-3-4-17(21)18(22)11-16/h3-4,7,10-11H,2,5-6,8-9,12-15H2,1H3
• InChIKey: VSUIUNCVLVWITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-difluorobenzyl)-2-[(1-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8125113
• LogD (pH = 7.4): 1.632487
• Log P: 2.6506743
• 摩尔折射率: 99.6062 cm^3
• 极化性: 37.821194 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.58
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4