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

• ChemBase编号: 425156
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(c(nn(c1)CCO)C)CN1C2(CCN(c3ncccn3)CC2)CCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCCC21CCN(CC2)c1ncccn1)C
• InChI: InChI=1S/C19H28N6O/c1-16-17(15-25(22-16)12-13-26)14-24-9-2-4-19(24)5-10-23(11-6-19)18-20-7-3-8-21-18/h3,7-8,15,26H,2,4-6,9-14H2,1H3
• InChIKey: RHIMPRYWEUXCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[8-(pyrimidin-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-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[8-(2-pyrimidinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4163008
• LogD (pH = 7.4): -0.8216731
• Log P: 0.78653896
• 摩尔折射率: 114.3784 cm^3
• 极化性: 38.70889 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.93
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5