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

• ChemBase编号: 461627
• 分子式: C20H26F2N4
• 平均质量: 360.4440464
• 单一同位素质量: 360.21255329
• SMILES: n1c([nH]cc1C)CN1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N4/c1-15-10-23-19(24-15)12-26-8-6-20(14-26)5-2-7-25(13-20)11-16-3-4-17(21)18(22)9-16/h3-4,9-10H,2,5-8,11-14H2,1H3,(H,23,24)
• InChIKey: QWQBNDNHDTWRCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010596
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9261369
• LogD (pH = 7.4): 1.5683914
• Log P: 2.5583684
• 摩尔折射率: 99.301 cm^3
• 极化性: 37.825985 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.17
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4