(1S,4S)-2-benzyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 693417
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1[C@H]2C[C@H](N(C2)Cc2ccccc2)C1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-15-7-8-20-22-19(14-24(20)10-15)21(26)25-13-17-9-18(25)12-23(17)11-16-5-3-2-4-6-16/h2-8,10,14,17-18H,9,11-13H2,1H3/t17-,18-/m0/s1
• InChIKey: FSTMIFSUUPPHFN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-benzyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-benzyl-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,5-diazabicyclo[2.2.1]heptane
• 别名: 2-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68005246
• LogD (pH = 7.4): 2.257238
• Log P: 2.5363753
• 摩尔折射率: 102.3769 cm^3
• 极化性: 38.601265 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.22
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3