(2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 460922
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12nc(cn1ccc(c2)C)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cn2c(n1)cc(cc2)C)NC(=O)CO
• InChI: InChI=1S/C18H25N5O3/c1-3-19-18(26)15-7-13(21-17(25)11-24)8-23(15)10-14-9-22-5-4-12(2)6-16(22)20-14/h4-6,9,13,15,24H,3,7-8,10-11H2,1-2H3,(H,19,26)(H,21,25)/t13-,15-/m0/s1
• InChIKey: BBLCFWMDFYRTCC-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-hydroxyacetamido)-1-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(glycoloylamino)-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.510734
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7715142
• LogD (pH = 7.4): -1.10979
• Log P: -1.087863
• 摩尔折射率: 97.9579 cm^3
• 极化性: 37.332188 Å^3
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.39
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 6