8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 323991
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(nc(cc1C)C)c1c(CN2CCC3(C(C(=O)O)CC(=O)N3)CC2)cccc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccccc1n1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C21H26N4O3/c1-14-11-15(2)25(23-14)18-6-4-3-5-16(18)13-24-9-7-21(8-10-24)17(20(27)28)12-19(26)22-21/h3-6,11,17H,7-10,12-13H2,1-2H3,(H,22,26)(H,27,28)
• InChIKey: VPTQYXLSFCKSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8715763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8451962
• LogD (pH = 7.4): -1.8522235
• Log P: -1.8398286
• 摩尔折射率: 106.4 cm^3
• 极化性: 41.13543 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 1.08
• LOG S: -2.91
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4