N-benzyl-3-{[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 826703
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](CC[C@H]1C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: C[C@@H]1CC[C@@H](N1Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C23H28N4O/c1-17-12-13-18(2)27(17)16-20-22(24-21-11-7-8-14-26(20)21)23(28)25(3)15-19-9-5-4-6-10-19/h4-11,14,17-18H,12-13,15-16H2,1-3H3/t17-,18+
• InChIKey: PRBDCKOZAPPUCX-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[(2R*,5S*)-2,5-dimethylpyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42819145
• LogD (pH = 7.4): 2.1864014
• Log P: 3.2682106
• 摩尔折射率: 113.8476 cm^3
• 极化性: 43.09711 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.26
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5