(1R,5R)-6-(cyclobutylmethyl)-3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 856393
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H27FN4O/c23-19-7-2-1-6-18(19)20-10-21(25-24-20)22(28)27-13-16-8-9-17(14-27)26(12-16)11-15-4-3-5-15/h1-2,6-7,10,15-17H,3-5,8-9,11-14H2,(H,24,25)/t16-,17-/m1/s1
• InChIKey: OVSRNAZHUSPOQE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.795806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04535454
• LogD (pH = 7.4): 1.555002
• Log P: 2.6646755
• 摩尔折射率: 107.8898 cm^3
• 极化性: 42.01935 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.48
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4