(1R,2S,4R)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 514056
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c12n(c(cn1)CNC(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)cccc2C
• Canonical SMILES: Cc1cccn2c1ncc2CNC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H19N3O/c1-11-3-2-6-20-14(9-18-16(11)20)10-19-17(21)15-8-12-4-5-13(15)7-12/h2-6,9,12-13,15H,7-8,10H2,1H3,(H,19,21)/t12-,13+,15+/m1/s1
• InChIKey: BNYIMWRJYIWTDP-IPYPFGDCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.443081
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7921845
• LogD (pH = 7.4): 1.510828
• Log P: 1.5549111
• 摩尔折射率: 83.7851 cm^3
• 极化性: 31.12839 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.9
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3