{3-cyclobutanecarbonyl-9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 330806
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)C2CCC2)CC(C2(CC1)CCN(Cc1cn(nc1)CC)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cnn(c1)CC)C(=O)C1CCC1
• InChI: InChI=1S/C21H34N4O2/c1-2-25-14-17(12-22-25)13-23-9-6-21(7-10-23)8-11-24(15-19(21)16-26)20(27)18-4-3-5-18/h12,14,18-19,26H,2-11,13,15-16H2,1H3
• InChIKey: YPXWPEIETSWEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-cyclobutanecarbonyl-9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-cyclobutanecarbonyl-9-[(1-ethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {3-(cyclobutylcarbonyl)-9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.051764
• LogD (pH = 7.4): -0.29602897
• Log P: 0.8009568
• 摩尔折射率: 118.5162 cm^3
• 极化性: 41.371548 Å^3
• 极化表面积: 61.6 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: 0.37
• LOG S: -2.25
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5