4-[(2S)-1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 483243
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C18H21FN4O3/c1-12-4-5-14-20-15(16(19)23(14)11-12)18(25)22-6-2-3-13(22)17(24)21-7-9-26-10-8-21/h4-5,11,13H,2-3,6-10H2,1H3/t13-/m0/s1
• InChIKey: NJXGZIVZTLLXLO-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{3-fluoro-6-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 3-fluoro-6-methyl-2-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}imidazo[1,2-a]pyridine (non-preferred name)

理论计算性质

JChem

• Acid pKa: 18.971367
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5057806
• LogD (pH = 7.4): 0.5059239
• Log P: 0.5059258
• 摩尔折射率: 93.7093 cm^3
• 极化性: 34.697266 Å^3
• 极化表面积: 67.15 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: 0
• Log P: -0.22
• LOG S: -2.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2