7-[(2,3-difluorophenyl)methyl]-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 472431
• 分子式: C22H28F2N4O
• 平均质量: 402.4807264
• 单一同位素质量: 402.22311798
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C22H28F2N4O/c1-3-28-19(12-16(2)25-28)21(29)27-11-9-22(15-27)8-5-10-26(14-22)13-17-6-4-7-18(23)20(17)24/h4,6-7,12H,3,5,8-11,13-15H2,1-2H3
• InChIKey: KKTCJMREYPQUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77117145
• LogD (pH = 7.4): 2.3645766
• Log P: 2.6649368
• 摩尔折射率: 120.8778 cm^3
• 极化性: 40.933327 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.17
• LOG S: -4.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3