(1R,3S,5S)-8-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 746251
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: N1(Cc2c(cc(cc2)OCC=C)OCC=C)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C20H27NO3/c1-3-9-23-19-8-5-15(20(13-19)24-10-4-2)14-21-16-6-7-17(21)12-18(22)11-16/h3-5,8,13,16-18,22H,1-2,6-7,9-12,14H2/t16-,17+,18+
• InChIKey: DSJKIJLUWRTAIM-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[2,4-bis(prop-2-en-1-yloxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[2,4-bis(allyloxy)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): 0.17088938
• LogD (pH = 7.4): 1.9415344
• Log P: 2.905191
• 摩尔折射率: 96.4582 cm^3
• 极化性: 37.667545 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 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: -3.12
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8