{5-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]furan-2-yl}methanol

• ChemBase编号: 540619
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)c2oc(cc2)CO)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H22FNO3/c1-12-8-13(2-6-18(12)21)14-9-15-3-4-16(10-14)22(15)20(24)19-7-5-17(11-23)25-19/h2,5-8,14-16,23H,3-4,9-11H2,1H3/t14-,15+,16-
• InChIKey: VGWMQWQVUJKYHN-MUJYYYPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.640353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9367805
• LogD (pH = 7.4): 2.9367802
• Log P: 2.9367805
• 摩尔折射率: 92.9387 cm^3
• 极化性: 34.97583 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 2.7
• LOG S: -4.01
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 3