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

• ChemBase编号: 793189
• 分子式: C20H27NO2
• 平均质量: 313.43388
• 单一同位素质量: 313.20417911
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(c(cc1)OCC=C)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OCC=C)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C20H27NO2/c1-3-5-16-11-15(6-9-20(16)23-10-4-2)14-21-17-7-8-18(21)13-19(22)12-17/h3-4,6,9,11,17-19,22H,1-2,5,7-8,10,12-14H2/t17-,18+,19+
• InChIKey: FYJZUEJEBCQFNY-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[3-allyl-4-(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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29076678
• LogD (pH = 7.4): 1.9337324
• Log P: 3.4301832
• 摩尔折射率: 95.1196 cm^3
• 极化性: 37.007854 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.18
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7