2-ethyl-4-phenyl-9-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 742240
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: c1(cn(nc1)CC=C)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC2(CC1)CN(CC)CC(C2)c1ccccc1
• InChI: InChI=1S/C24H34N4/c1-3-12-28-18-21(16-25-28)17-27-13-10-24(11-14-27)15-23(19-26(4-2)20-24)22-8-6-5-7-9-22/h3,5-9,16,18,23H,1,4,10-15,17,19-20H2,2H3
• InChIKey: NAELDGQXDKGMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-phenyl-9-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-4-phenyl-9-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(1-allyl-1H-pyrazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2077785
• LogD (pH = 7.4): 0.5497806
• Log P: 3.7657807
• 摩尔折射率: 129.5186 cm^3
• 极化性: 45.680176 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.28
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6