7-[(2,3-difluorophenyl)methyl]-2-[(5-ethylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 677983
• 分子式: C22H26F2N2O2
• 平均质量: 388.4508464
• 单一同位素质量: 388.19623452
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H26F2N2O2/c1-2-17-7-8-18(28-17)14-25-12-10-22(15-25)9-4-11-26(21(22)27)13-16-5-3-6-19(23)20(16)24/h3,5-8H,2,4,9-15H2,1H3
• InChIKey: KRKLAYZCCWBOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[(5-ethylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[(5-ethylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(5-ethyl-2-furyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3755522
• LogD (pH = 7.4): 1.8735366
• Log P: 3.6587589
• 摩尔折射率: 104.3236 cm^3
• 极化性: 39.435047 Å^3
• 极化表面积: 36.69 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: 4.01
• LOG S: -3.95
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4