6-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 862575
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Clc1ccc2n(c1)c(C(=O)NC1CCOC3(C1)CCOCC3)c(n2)C
• InChI: InChI=1S/C18H22ClN3O3/c1-12-16(22-11-13(19)2-3-15(22)20-12)17(23)21-14-4-7-25-18(10-14)5-8-24-9-6-18/h2-3,11,14H,4-10H2,1H3,(H,21,23)
• InChIKey: GMPYHBSXQNMCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-N-1,9-dioxaspiro[5.5]undec-4-yl-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.024117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27158105
• LogD (pH = 7.4): 0.3345537
• Log P: 0.33542266
• 摩尔折射率: 96.0259 cm^3
• 极化性: 36.336914 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -5.11
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 2