(1S,5R)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 847603
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c12nc(cn1ccc(c2)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H27N5/c1-17-7-9-26-14-20(24-22(26)10-17)15-27-12-18-5-6-21(27)16-25(11-18)13-19-4-2-3-8-23-19/h2-4,7-10,14,18,21H,5-6,11-13,15-16H2,1H3/t18-,21+/m0/s1
• InChIKey: OCEYTQYXQCJYQE-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-methyl-2-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55794454
• LogD (pH = 7.4): 1.6820437
• Log P: 2.3013177
• 摩尔折射率: 108.8031 cm^3
• 极化性: 41.929935 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -0.95
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4