1-(5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 468240
• 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(Cc4cc(c(cc4)F)F)CCC3)CC2)cc(n[nH]1)C(=O)C
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N4O2/c1-14(28)18-10-19(25-24-18)20(29)27-8-6-21(13-27)5-2-7-26(12-21)11-15-3-4-16(22)17(23)9-15/h3-4,9-10H,2,5-8,11-13H2,1H3,(H,24,25)
• InChIKey: BBDBHDONJIAPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-(5-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.8931503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6096146
• LogD (pH = 7.4): 1.746523
• Log P: 1.6926949
• 摩尔折射率: 106.3525 cm^3
• 极化性: 39.371326 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4