1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 734471
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: c1(c(nn(c1)CC)C)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2)C
• InChI: InChI=1S/C25H33N5/c1-4-30-18-21(20(3)27-30)17-29-13-7-10-25(29)11-14-28(15-12-25)24-16-19(2)26-23-9-6-5-8-22(23)24/h5-6,8-9,16,18H,4,7,10-15,17H2,1-3H3
• InChIKey: PZTPVVLUFMYLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decane
• 别名: 4-{1-[(1-ethyl-3-methyl-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): -1.7764406
• LogD (pH = 7.4): 0.18882589
• Log P: 3.367198
• 摩尔折射率: 134.7372 cm^3
• 极化性: 48.297325 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.56
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4