(1S,5R)-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 674434
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C20H22N6O/c1-14-3-2-4-18-23-17(13-25(14)18)20(27)26-11-15-5-6-16(26)12-24(10-15)19-9-21-7-8-22-19/h2-4,7-9,13,15-16H,5-6,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: GYEPUHQDPIWKIG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1053003
• LogD (pH = 7.4): 1.1103276
• Log P: 1.1103921
• 摩尔折射率: 103.9556 cm^3
• 极化性: 38.277775 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2