(2R,6S)-4-[6-chloro-3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine-2-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 459785
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)c1ncc[nH]1)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1c1ncc[nH]1)cc(cc2)Cl
• InChI: InChI=1S/C17H18ClN5O2/c1-10-7-22(8-11(2)25-10)17(24)14-15(16-19-5-6-20-16)23-9-12(18)3-4-13(23)21-14/h3-6,9-11H,7-8H2,1-2H3,(H,19,20)/t10-,11+
• InChIKey: CFFAQHBBGQGYMM-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[6-chloro-3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine-2-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[6-chloro-3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine-2-carbonyl]-2,6-dimethylmorpholine
• 别名: 6-chloro-2-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 11.824241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2287518
• LogD (pH = 7.4): 1.4835683
• Log P: 1.4883878
• 摩尔折射率: 105.087 cm^3
• 极化性: 36.14274 Å^3
• 极化表面积: 75.52 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: 0.6
• LOG S: -2.34
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2