1-(5-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 467086
• 分子式: C21H24F2N4O2
• 平均质量: 402.4376664
• 单一同位素质量: 402.18673247
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(F)ccc4)F)CCC3)CC2)cc(n[nH]1)C(=O)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O2/c1-14(28)17-10-18(25-24-17)20(29)27-9-7-21(13-27)6-3-8-26(12-21)11-15-4-2-5-16(22)19(15)23/h2,4-5,10H,3,6-9,11-13H2,1H3,(H,24,25)
• InChIKey: NKGZTNRGHJATED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-(5-{[7-(2,3-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.875141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77818924
• LogD (pH = 7.4): 1.7830648
• Log P: 1.7612561
• 摩尔折射率: 106.3525 cm^3
• 极化性: 39.371185 Å^3

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.94