2-(2-hydroxyethyl)-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 543885
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2c(C)[nH][nH]c2=O)CCC1=O
• InChI: InChI=1S/C17H26N4O4/c1-12-13(16(25)19-18-12)9-15(24)20-6-2-4-17(10-20)5-3-14(23)21(11-17)7-8-22/h22H,2-11H2,1H3,(H2,18,19,25)
• InChIKey: FCUWPRLQPGIKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.9190073
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0956748
• LogD (pH = 7.4): -2.2011886
• Log P: -2.094121
• 摩尔折射率: 103.0002 cm^3
• 极化性: 35.088768 Å^3
• 极化表面积: 101.98 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: 3
• Log P: -0.02
• LOG S: -3.05
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4