(1R,5S,8R)-3-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 525683
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C[C@H]2[C@H]([C@@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C17H20FN3O/c18-15-3-1-2-11(6-15)16-14(7-19-20-16)10-21-8-12-4-5-13(9-21)17(12)22/h1-3,6-7,12-13,17,22H,4-5,8-10H2,(H,19,20)/t12-,13+,17+
• InChIKey: STWOZRLEMQUZBM-LAQFHYBYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8R)-3-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.204002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8957373
• LogD (pH = 7.4): 0.77048296
• Log P: 2.207585
• 摩尔折射率: 84.0236 cm^3
• 极化性: 33.149784 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 1.36
• LOG S: -1.55
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3