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

• ChemBase编号: 756442
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H24N6O/c1-15-24-19(20-4-2-3-9-27(15)20)14-25-11-16-5-6-17(25)13-26(12-16)21(28)18-10-22-7-8-23-18/h2-4,7-10,16-17H,5-6,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: RZCCZYPITKAMEO-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6486462
• LogD (pH = 7.4): -0.5041156
• Log P: 0.006119026
• 摩尔折射率: 106.9253 cm^3
• 极化性: 41.16087 Å^3
• 极化表面积: 66.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.42
• 极化表面积: 66.63 Å^2