(1S,5R)-6-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 711301
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C21H26FN3O2/c1-20(2)9-16-10-21(3,12-20)13-25(16)19(26)18-8-15(23-24-18)11-27-17-6-4-5-14(22)7-17/h4-8,16H,9-13H2,1-3H3,(H,23,24)/t16-,21-/m1/s1
• InChIKey: MZPIKCCLHNORKF-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 10.079155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.801974
• LogD (pH = 7.4): 3.8011003
• Log P: 3.8019865
• 摩尔折射率: 101.9899 cm^3
• 极化性: 38.72376 Å^3
• 极化表面积: 58.22 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: 2.94
• LOG S: -4.42
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4