(1S,5R)-3-[(4-fluorophenyl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 598184
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(F)cc2)c2n(nc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C22H23FN4O/c23-18-7-4-16(5-8-18)12-25-13-17-6-9-19(15-25)26(14-17)22(28)20-11-24-27-10-2-1-3-21(20)27/h1-5,7-8,10-11,17,19H,6,9,12-15H2/t17-,19+/m0/s1
• InChIKey: WRNNLKZNMJLTGW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-{[(1S*,5R*)-3-(4-fluorobenzyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9019028
• LogD (pH = 7.4): 2.6079247
• Log P: 3.0855563
• 摩尔折射率: 117.5502 cm^3
• 极化性: 40.832596 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.79
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3