N-benzyl-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 512072
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@@H](O[C@@H](C1)C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-17-13-26(14-18(2)29-17)16-20-22(24-21-11-7-8-12-27(20)21)23(28)25(3)15-19-9-5-4-6-10-19/h4-12,17-18H,13-16H2,1-3H3/t17-,18+
• InChIKey: YSVRDVOUFWDGRY-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7680615
• LogD (pH = 7.4): 2.6096375
• Log P: 2.6439128
• 摩尔折射率: 115.3811 cm^3
• 极化性: 43.779625 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5