9-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 342407
• 分子式: C17H19ClFN3O3
• 平均质量: 367.8024632
• 单一同位素质量: 367.10989738
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H19ClFN3O3/c18-11-3-4-13-20-14(15(19)22(13)10-11)16(24)21-7-5-17(6-8-21)12(23)2-1-9-25-17/h3-4,10,12,23H,1-2,5-9H2
• InChIKey: MARAFDHMWGWEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(6-chloro-3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7392521
• LogD (pH = 7.4): 0.7393193
• Log P: 0.7393203
• 摩尔折射率: 91.2805 cm^3
• 极化性: 34.275436 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.46
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 1