(1R,5S,8S)-3-({3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 717514
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1cc(c(OCc2ccc(cc2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C23H29NO3/c1-16-3-5-17(6-4-16)15-27-21-10-7-18(11-22(21)26-2)12-24-13-19-8-9-20(14-24)23(19)25/h3-7,10-11,19-20,23,25H,8-9,12-15H2,1-2H3/t19-,20+,23+
• InChIKey: OGBICPICJAEBPH-NPHXMPSESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-({3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8S)-3-({3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-{3-methoxy-4-[(4-methylbenzyl)oxy]benzyl}-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87548894
• LogD (pH = 7.4): 2.642462
• Log P: 3.6501753
• 摩尔折射率: 107.9358 cm^3
• 极化性: 42.14392 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.59
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6