1-methyl-2-oxo-8-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 315849
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H24N4O3/c1-22-18(25)13-17(19(26)27)20(22)7-11-23(12-8-20)14-15-3-5-16(6-4-15)24-10-2-9-21-24/h2-6,9-10,17H,7-8,11-14H2,1H3,(H,26,27)
• InChIKey: MVHAVQOJSHGODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-{[4-(pyrazol-1-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-[4-(1H-pyrazol-1-yl)benzyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9313793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9522111
• LogD (pH = 7.4): -1.9598476
• Log P: -1.9461511
• 摩尔折射率: 101.5555 cm^3
• 极化性: 39.451984 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.93
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4