2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 400355
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cn1nc(cc1N)C
• InChI: InChI=1S/C15H24N4O3/c1-11-9-13(16)19(17-11)10-14(21)18-6-4-15(5-7-18)12(20)3-2-8-22-15/h9,12,20H,2-8,10,16H2,1H3
• InChIKey: RNVGZJHTOLPOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4511969
• LogD (pH = 7.4): -1.4286441
• Log P: -1.4283488
• 摩尔折射率: 93.0754 cm^3
• 极化性: 31.413809 Å^3
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.62
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 2