4-hydroxy-2-(3-methylphenyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide

• ChemBase编号: 457351
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(c(C(=O)NC2CC3(OC2)CCCC3)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C20H23N3O3/c1-13-5-4-6-14(9-13)17-21-11-16(19(25)23-17)18(24)22-15-10-20(26-12-15)7-2-3-8-20/h4-6,9,11,15H,2-3,7-8,10,12H2,1H3,(H,22,24)(H,21,23,25)
• InChIKey: IALCHQNOMIWCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(3-methylphenyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(3-methylphenyl)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(3-methylphenyl)-N-1-oxaspiro[4.4]non-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.830643
• LogD (pH = 7.4): 3.8304744
• Log P: 3.8306465
• 摩尔折射率: 109.357 cm^3
• 极化性: 37.994263 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 3.04
• LOG S: -4.37
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 3