2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 543869
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H29FN4O/c1-3-27-20(13-17(2)24-27)21(28)26-12-10-22(16-26)9-4-11-25(15-22)14-18-5-7-19(23)8-6-18/h5-8,13H,3-4,9-12,14-16H2,1-2H3
• InChIKey: TXQSNCUHUTXOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2-ethyl-5-methylpyrazole-3-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-7-(4-fluorobenzyl)-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): -0.14166716
• LogD (pH = 7.4): 1.632322
• Log P: 2.522235
• 摩尔折射率: 120.6614 cm^3
• 极化性: 41.233982 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: 3.1
• LOG S: -5.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3