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

• ChemBase编号: 677923
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(c(OCC(=C)C)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC(=C)C)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C20H29NO3/c1-4-23-20-9-15(5-8-19(20)24-13-14(2)3)12-21-16-6-7-17(21)11-18(22)10-16/h5,8-9,16-18,22H,2,4,6-7,10-13H2,1,3H3/t16-,17+,18+
• InChIKey: OQHVXMVHUQRNIW-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-({3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{3-ethoxy-4-[(2-methylprop-2-en-1-yl)oxy]benzyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12740466
• LogD (pH = 7.4): 1.6180106
• Log P: 2.7741103
• 摩尔折射率: 96.3261 cm^3
• 极化性: 37.90851 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.96
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7