1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 746420
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(C(=O)CCCn2nccc2)CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCCn1cccn1
• InChI: InChI=1S/C16H25N3O3/c20-14-4-2-13-22-16(14)6-11-18(12-7-16)15(21)5-1-9-19-10-3-8-17-19/h3,8,10,14,20H,1-2,4-7,9,11-13H2
• InChIKey: JSDUOKCFFDCHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(pyrazol-1-yl)butan-1-one
• 别名: 9-[4-(1H-pyrazol-1-yl)butanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29454643
• LogD (pH = 7.4): -0.29441187
• Log P: -0.29441002
• 摩尔折射率: 93.9846 cm^3
• 极化性: 32.171886 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.77
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4