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

• ChemBase编号: 821391
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H26N4O3/c1-23-19(26)13-18(20(27)28)21(23)6-10-24(11-7-21)14-16-4-2-5-17(12-16)15-25-9-3-8-22-25/h2-5,8-9,12,18H,6-7,10-11,13-15H2,1H3,(H,27,28)
• InChIKey: XCTATNRSXFDNGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.929225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8849472
• LogD (pH = 7.4): -1.8955373
• Log P: -1.8789928
• 摩尔折射率: 116.7098 cm^3
• 极化性: 40.546223 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.74
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5