6-methyl-N-{1-oxaspiro[4.5]decan-3-yl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 607160
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1CC2(OC1)CCCCC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1COC2(C1)CCCCC2
• InChI: InChI=1S/C18H23N3O2/c1-13-5-6-16-20-15(11-21(16)10-13)17(22)19-14-9-18(23-12-14)7-3-2-4-8-18/h5-6,10-11,14H,2-4,7-9,12H2,1H3,(H,19,22)
• InChIKey: HDAJYUHLKODSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{1-oxaspiro[4.5]decan-3-yl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{1-oxaspiro[4.5]decan-3-yl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-1-oxaspiro[4.5]dec-3-ylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.73998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3483443
• LogD (pH = 7.4): 2.3572876
• Log P: 2.357403
• 摩尔折射率: 89.0946 cm^3
• 极化性: 33.70456 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.8
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2