1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 512595
• 分子式: C21H26F2N4O
• 平均质量: 388.4541464
• 单一同位素质量: 388.20746791
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CCc1cn[nH]c1
• InChI: InChI=1S/C21H26F2N4O/c22-18-4-2-16(10-19(18)23)13-26-8-1-6-21(14-26)7-9-27(15-21)20(28)5-3-17-11-24-25-12-17/h2,4,10-12H,1,3,5-9,13-15H2,(H,24,25)
• InChIKey: HQPMZKKHWFODQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 7-(3,4-difluorobenzyl)-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48384258
• LogD (pH = 7.4): 2.153695
• Log P: 2.5578156
• 摩尔折射率: 105.0966 cm^3
• 极化性: 39.456867 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.97
• LOG S: -3.77
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5