{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 613238
• 分子式: C24H31ClN4O2
• 平均质量: 442.98154
• 单一同位素质量: 442.21355393
• SMILES: c1(nc2n(c1CNCC[C@H]1[C@H]3C=C[C@H](C3)C1)cc(cc2)Cl)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCC[C@@H]1C[C@H]3C[C@@H]1C=C3)cc(cc2)Cl
• InChI: InChI=1S/C24H31ClN4O2/c1-15-12-28(13-16(2)31-15)24(30)23-21(29-14-20(25)5-6-22(29)27-23)11-26-8-7-19-10-17-3-4-18(19)9-17/h3-6,14-19,26H,7-13H2,1-2H3/t15-,16+,17-,18+,19-/m1/s1
• InChIKey: JBUNRZLMPXYWAU-MTHXSQLBSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: {2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}({6-chloro-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]-N-[(6-chloro-2-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[1,2-a]pyridin-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07724611
• LogD (pH = 7.4): 1.4446841
• Log P: 2.9251566
• 摩尔折射率: 124.5122 cm^3
• 极化性: 47.26399 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.75
• LOG S: -5.73
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6