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

• ChemBase编号: 316385
• 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(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-2-4-19-13-20(25-24-19)21(28)27-12-10-22(16-27)9-3-11-26(15-22)14-17-5-7-18(23)8-6-17/h5-8,13H,2-4,9-12,14-16H2,1H3,(H,24,25)
• InChIKey: RASXUJWUNGJIFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.781082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5199816
• LogD (pH = 7.4): 2.292149
• Log P: 3.0516798
• 摩尔折射率: 109.9247 cm^3
• 极化性: 41.31333 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3