7-{[4-(propan-2-yl)phenyl]methyl}-2-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 439639
• 分子式: C23H29F3N4O
• 平均质量: 434.4977696
• 单一同位素质量: 434.22934623
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H29F3N4O/c1-16(2)18-6-4-17(5-7-18)13-29-10-3-8-22(14-29)9-11-30(15-22)21(31)19-12-20(28-27-19)23(24,25)26/h4-7,12,16H,3,8-11,13-15H2,1-2H3,(H,27,28)
• InChIKey: VTQUWPHCXJAEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(propan-2-yl)phenyl]methyl}-2-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-isopropylphenyl)methyl]-2-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(4-isopropylbenzyl)-2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 8.1399145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1424123
• LogD (pH = 7.4): 2.7319417
• Log P: 3.296384
• 摩尔折射率: 115.6814 cm^3
• 极化性: 42.675266 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: 4.72
• LOG S: -6.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3