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

• ChemBase编号: 865584
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ncccc4)C[C@@H](C2)CC3)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(17-11-23-26-10-4-2-6-19(17)26)25-13-15-7-8-16(25)14-24(12-15)21(28)18-5-1-3-9-22-18/h1-6,9-11,15-16H,7-8,12-14H2/t15-,16+/m0/s1
• InChIKey: RJDGSOILLQCGBY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1S*,5R*)-3-(pyridin-2-ylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4676017
• LogD (pH = 7.4): 1.4676275
• Log P: 1.4676278
• 摩尔折射率: 115.134 cm^3
• 极化性: 39.764816 Å^3
• 极化表面积: 70.81 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: -0.18
• LOG S: -3.09
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2