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

• ChemBase编号: 780863
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-3-19-16(2)20(25-24-19)21(28)27-12-10-22(15-27)9-4-11-26(14-22)13-17-5-7-18(23)8-6-17/h5-8H,3-4,9-15H2,1-2H3,(H,24,25)
• InChIKey: SKMUERCKPCSCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.709924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56680226
• LogD (pH = 7.4): 2.340063
• Log P: 3.2557082
• 摩尔折射率: 110.3649 cm^3
• 极化性: 41.237526 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.99
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3