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

• ChemBase编号: 682463
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: N1(Cc2c(nc[nH]2)C)[C@H]2C[C@H](c3cc(c(cc3)F)C)C[C@@H]1CC2
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1[nH]cnc1C
• InChI: InChI=1S/C19H24FN3/c1-12-7-14(3-6-18(12)20)15-8-16-4-5-17(9-15)23(16)10-19-13(2)21-11-22-19/h3,6-7,11,15-17H,4-5,8-10H2,1-2H3,(H,21,22)/t15-,16+,17-
• InChIKey: VWRKDBYBYAUAEM-BJWYYQGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055204
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.074415274
• LogD (pH = 7.4): 1.6676108
• Log P: 3.300188
• 摩尔折射率: 90.9491 cm^3
• 极化性: 34.637432 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: 2.85
• LOG S: -2.91
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3