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

• ChemBase编号: 392318
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H31FN4O/c1-17(2)12-20-13-21(26-25-20)22(29)28-11-9-23(16-28)8-3-10-27(15-23)14-18-4-6-19(24)7-5-18/h4-7,13,17H,3,8-12,14-16H2,1-2H3,(H,25,26)
• InChIKey: OLHAUIOMRRWORF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7656555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80706316
• LogD (pH = 7.4): 2.5791602
• Log P: 3.336431
• 摩尔折射率: 114.4733 cm^3
• 极化性: 43.152107 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: 4.13
• LOG S: -5.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4