N-methyl-2-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 670979
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H23N3O3/c1-22(14-15-6-4-7-16(12-15)23-11-5-10-21-23)19(25)17-13-18(24)26-20(17)8-2-3-9-20/h4-7,10-12,17H,2-3,8-9,13-14H2,1H3
• InChIKey: VPSYIGXQTYBAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-methyl-2-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.256823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2573178
• LogD (pH = 7.4): 2.2573743
• Log P: 2.257375
• 摩尔折射率: 97.2867 cm^3
• 极化性: 38.1757 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 1.3
• LOG S: -2.89
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4