(1R,5S,8S)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 750689
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)O)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1C[C@@H]2CC[C@H](C1)[C@@H]2O
• InChI: InChI=1S/C20H29NO3/c1-14(2)8-9-24-18-7-4-15(10-19(18)23-3)11-21-12-16-5-6-17(13-21)20(16)22/h4,7-8,10,16-17,20,22H,5-6,9,11-13H2,1-3H3/t16-,17+,20+
• InChIKey: KKUAHCYTEFHOGM-YRWFTTLQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8S)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-{3-methoxy-4-[(3-methylbut-2-en-1-yl)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): -0.0015050066
• LogD (pH = 7.4): 1.7654306
• Log P: 2.773527
• 摩尔折射率: 97.4002 cm^3
• 极化性: 37.90868 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: 2.95
• LOG S: -3.13
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6