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

• ChemBase编号: 531221
• 分子式: C18H22FN3
• 平均质量: 299.3857832
• 单一同位素质量: 299.17977594
• SMILES: N1([C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2)Cc1ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ncc[nH]1
• InChI: InChI=1S/C18H22FN3/c1-12-8-13(2-5-17(12)19)14-9-15-3-4-16(10-14)22(15)11-18-20-6-7-21-18/h2,5-8,14-16H,3-4,9-11H2,1H3,(H,20,21)/t14-,15+,16-
• InChIKey: DYYISVZRLPARRW-MUJYYYPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9988137
• LogD (pH = 7.4): 2.6294973
• Log P: 3.321983
• 摩尔折射率: 85.8071 cm^3
• 极化性: 32.872894 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.84
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3