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

• ChemBase编号: 605581
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(C(=O)N2CC3(CN(Cc4ccc(cc4)C(C)C)CCC3)CC2)cc(n[nH]1)C(=O)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N4O2/c1-17(2)20-7-5-19(6-8-20)14-27-11-4-9-24(15-27)10-12-28(16-24)23(30)22-13-21(18(3)29)25-26-22/h5-8,13,17H,4,9-12,14-16H2,1-3H3,(H,25,26)
• InChIKey: VNAZKOHMCWKZRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5958505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3315096
• LogD (pH = 7.4): 1.9488323
• Log P: 2.1388106
• 摩尔折射率: 120.1105 cm^3
• 极化性: 45.40311 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4