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

• ChemBase编号: 475061
• 分子式: C20H24F2N4
• 平均质量: 358.4281664
• 单一同位素质量: 358.19690323
• SMILES: N1(c2nccnc2C)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Cc1nccnc1N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N4/c1-15-19(24-8-7-23-15)26-10-6-20(14-26)5-2-9-25(13-20)12-16-3-4-17(21)18(22)11-16/h3-4,7-8,11H,2,5-6,9-10,12-14H2,1H3
• InChIKey: BQCYMEWNJKOWKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8687361
• LogD (pH = 7.4): 2.5336566
• Log P: 2.929432
• 摩尔折射率: 98.9048 cm^3
• 极化性: 37.003372 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3