8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 525435
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-3-11-10(2)13(19-18-11)14(21)20-6-4-16(5-7-20)8-12(15(22)23)17-9-16/h12,17H,3-9H2,1-2H3,(H,18,19)(H,22,23)
• InChIKey: SFXWGOOYGWONSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1990522
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9321506
• LogD (pH = 7.4): -1.9320732
• Log P: -1.9320128
• 摩尔折射率: 86.2251 cm^3
• 极化性: 32.561497 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -4.28
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3