7-[(3-methylphenyl)methyl]-2-(1-phenyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 317205
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)cn(nc1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H30N4O/c1-21-7-5-8-22(15-21)17-28-13-6-11-26(19-28)12-14-29(20-26)25(31)23-16-27-30(18-23)24-9-3-2-4-10-24/h2-5,7-10,15-16,18H,6,11-14,17,19-20H2,1H3
• InChIKey: POEPXDKSEOLXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-(1-phenyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-(1-phenylpyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3-methylbenzyl)-2-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9586867
• LogD (pH = 7.4): 2.567162
• Log P: 4.1427336
• 摩尔折射率: 125.7269 cm^3
• 极化性: 48.271362 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4