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

• ChemBase编号: 674643
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H20N6O/c26-19(16-9-22-25-8-2-1-3-17(16)25)24-12-14-4-5-15(24)13-23(11-14)18-10-20-6-7-21-18/h1-3,6-10,14-15H,4-5,11-13H2/t14-,15+/m0/s1
• InChIKey: JNZYDWOJUUHUSL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2684942
• LogD (pH = 7.4): 1.2686125
• Log P: 1.268614
• 摩尔折射率: 109.2194 cm^3
• 极化性: 37.168224 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: 0.47
• LOG S: -2.14
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2