6-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 762835
• 分子式: C13H14ClFN4O
• 平均质量: 296.7278632
• 单一同位素质量: 296.08401699
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C13H14ClFN4O/c14-8-1-2-12-18-11(7-19(12)6-8)13(20)17-5-10-3-9(15)4-16-10/h1-2,6-7,9-10,16H,3-5H2,(H,17,20)/t9-,10-/m0/s1
• InChIKey: XNHUWMBGLGSMOW-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.651074
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3392744
• LogD (pH = 7.4): -0.8152538
• Log P: 0.66831607
• 摩尔折射率: 73.9057 cm^3
• 极化性: 27.816805 Å^3
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.16
• 极化表面积: 58.43 Å^2
• 可自由旋转的化学键: 3