(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 845747
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(Cc4c(onc4C)C)[C@@H](C2)CC3)c2n(nc1)cccc2
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H23N5O3/c1-13-18(14(2)29-23-13)12-25-16-7-6-15(20(25)27)10-24(11-16)21(28)17-9-22-26-8-4-3-5-19(17)26/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: LPNMVOUHDGUUEA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97874194
• LogD (pH = 7.4): 0.9787945
• Log P: 0.9787952
• 摩尔折射率: 118.1902 cm^3
• 极化性: 40.41064 Å^3
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.46
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 3