5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazin-2-ol

• ChemBase编号: 338948
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C19H20FN3O2/c1-11-6-12(2-5-16(11)20)13-7-14-3-4-15(8-13)23(14)19(25)17-9-22-18(24)10-21-17/h2,5-6,9-10,13-15H,3-4,7-8H2,1H3,(H,22,24)/t13-,14+,15-
• InChIKey: WETMXSYDTDTILS-QDMKHBRRSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrazin-2-ol
• 别名: 5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-2-pyrazinol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.9652524
• LogD (pH = 7.4): 2.9630933
• Log P: 2.96528
• 摩尔折射率: 91.463 cm^3
• 极化性: 34.477966 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.690451
• 质子受体: 4
• 质子供体: 1