2-(3-methyl-4-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 636384
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(c(nn(c1)CCO)C)CN1C2(CCN(c3c4c(nc(c3)C)cccc4)CC2)CCC1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCCC21CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C25H33N5O/c1-19-16-24(22-6-3-4-7-23(22)26-19)28-12-9-25(10-13-28)8-5-11-29(25)17-21-18-30(14-15-31)27-20(21)2/h3-4,6-7,16,18,31H,5,8-15,17H2,1-2H3
• InChIKey: JSKPHFPZEDKDEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[8-(2-methylquinolin-4-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[8-(2-methyl-4-quinolinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8226933
• LogD (pH = 7.4): -0.85592216
• Log P: 2.3202882
• 摩尔折射率: 136.2809 cm^3
• 极化性: 48.885353 Å^3
• 极化表面积: 57.42 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.68
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5