8-(2-methylquinolin-4-yl)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,8-diazaspiro[4.5]decane

• ChemBase编号: 319212
• 分子式: C25H31N5
• 平均质量: 401.54714
• 单一同位素质量: 401.25794602
• SMILES: c1(N2CCC3(N(Cc4cn(nc4)CC=C)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C25H31N5/c1-3-12-30-19-21(17-26-30)18-29-13-6-9-25(29)10-14-28(15-11-25)24-16-20(2)27-23-8-5-4-7-22(23)24/h3-5,7-8,16-17,19H,1,6,9-15,18H2,2H3
• InChIKey: UUBCCDBZSYYSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylquinolin-4-yl)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(2-methylquinolin-4-yl)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1,8-diazaspiro[4.5]decane
• 别名: 4-{1-[(1-allyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]dec-8-yl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4835719
• LogD (pH = 7.4): 0.5785079
• Log P: 3.6102698
• 摩尔折射率: 134.5598 cm^3
• 极化性: 48.22914 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 3.85
• LOG S: -4.41
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5