7-(2-phenylethyl)-2-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 326218
• 分子式: C21H25F3N4O
• 平均质量: 406.4446096
• 单一同位素质量: 406.1980461
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O/c22-21(23,24)18-13-17(25-26-18)19(29)28-12-9-20(15-28)8-4-10-27(14-20)11-7-16-5-2-1-3-6-16/h1-3,5-6,13H,4,7-12,14-15H2,(H,25,26)
• InChIKey: GSKRPYDSLLVIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-phenylethyl)-2-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-phenylethyl)-2-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-phenylethyl)-2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 8.183993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.039199542
• LogD (pH = 7.4): 1.4840168
• Log P: 2.1703553
• 摩尔折射率: 106.2456 cm^3
• 极化性: 39.028206 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: 3.48
• LOG S: -5.96
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4