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

• ChemBase编号: 712505
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)c2[nH]ccc2)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H21FN2O/c1-12-9-13(4-7-17(12)20)14-10-15-5-6-16(11-14)22(15)19(23)18-3-2-8-21-18/h2-4,7-9,14-16,21H,5-6,10-11H2,1H3/t14-,15+,16-
• InChIKey: LOFWGWJVTBSFKO-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(1H-pyrrole-2-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(1H-pyrrole-2-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(1H-pyrrol-2-ylcarbonyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 13.748905
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7237675
• LogD (pH = 7.4): 3.7237675
• Log P: 3.7237675
• 摩尔折射率: 88.4907 cm^3
• 极化性: 33.320286 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.25
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2