2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 493003
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C24H34N4O/c1-3-28-22(17-20(2)25-28)23(29)27-16-13-24(19-27)12-8-15-26(18-24)14-7-11-21-9-5-4-6-10-21/h4-6,9-10,17H,3,7-8,11-16,18-19H2,1-2H3
• InChIKey: NOKHMNVFMUVTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(2-ethyl-5-methylpyrazole-3-carbonyl)-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 摩尔折射率: 129.801 cm^3
• 极化性: 45.189228 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25311702
• LogD (pH = 7.4): 1.0863411
• Log P: 3.112763

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.75