2-(3-methyl-4-{[8-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 568011
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(nn(c1)CCO)C)CN1C2(CCN(c3nc(ccc3)C)CC2)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC21CCN(CC2)c1cccc(n1)C)C
• InChI: InChI=1S/C21H31N5O/c1-17-5-3-6-20(22-17)24-11-8-21(9-12-24)7-4-10-25(21)15-19-16-26(13-14-27)23-18(19)2/h3,5-6,16,27H,4,7-15H2,1-2H3
• InChIKey: BOPRNFGYRIEDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[8-(6-methylpyridin-2-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-(6-methylpyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[8-(6-methyl-2-pyridinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• 极化性: 41.358883 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
• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0774732
• LogD (pH = 7.4): -0.36671403
• Log P: 1.5394186
• 摩尔折射率: 120.5162 cm^3

Provided by Chembridge

• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.23