4-hydroxy-2-methyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrimidine-5-carboxamide

• ChemBase编号: 841534
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)NC2CC3(OC2)CCCCC3)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C15H21N3O3/c1-10-16-8-12(13(19)17-10)14(20)18-11-7-15(21-9-11)5-3-2-4-6-15/h8,11H,2-7,9H2,1H3,(H,18,20)(H,16,17,19)
• InChIKey: DSCWWHCVBWAIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{1-oxaspiro[4.5]decan-3-yl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-1-oxaspiro[4.5]dec-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.945255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9077338
• LogD (pH = 7.4): 1.907619
• Log P: 1.9077392
• 摩尔折射率: 78.1301 cm^3
• 极化性: 29.611336 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.41
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 2