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

• ChemBase编号: 573392
• 分子式: C25H33ClN4O
• 平均质量: 441.00872
• 单一同位素质量: 440.23428938
• SMILES: c1(nc2n(c1CNCC[C@H]1[C@H]3C=C[C@H](C3)C1)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCC[C@@H]1C[C@H]3C[C@@H]1C=C3)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C25H33ClN4O/c26-21-8-9-23-28-24(25(31)29-12-4-2-1-3-5-13-29)22(30(23)17-21)16-27-11-10-20-15-18-6-7-19(20)14-18/h6-9,17-20,27H,1-5,10-16H2/t18-,19+,20-/m1/s1
• InChIKey: AMLGHOZZKQRBSX-HSALFYBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0474303
• LogD (pH = 7.4): 2.5691419
• Log P: 4.05001
• 摩尔折射率: 127.9441 cm^3
• 极化性: 48.402107 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.7
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6