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

• ChemBase编号: 549516
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)Cc1ncc[nH]1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ncc[nH]1
• InChI: InChI=1S/C18H23N3O/c1-22-17-6-2-13(3-7-17)14-10-15-4-5-16(11-14)21(15)12-18-19-8-9-20-18/h2-3,6-9,14-16H,4-5,10-12H2,1H3,(H,19,20)/t14-,15+,16-
• InChIKey: KBHZQHJCWROZKE-MUJYYYPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14021023
• LogD (pH = 7.4): 1.7767998
• Log P: 2.5081885
• 摩尔折射率: 87.0127 cm^3
• 极化性: 33.98062 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.32
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4