(1R,3S,5S)-8-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 578533
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C20H27N3O3/c1-25-19-4-2-3-15(20(19)26-10-9-22-8-7-21-14-22)13-23-16-5-6-17(23)12-18(24)11-16/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3/t16-,17+,18+
• InChIKey: JKBJJQNRXWELMG-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8901411
• LogD (pH = 7.4): 0.34655932
• Log P: 1.3496182
• 摩尔折射率: 100.0733 cm^3
• 极化性: 38.95432 Å^3
• 极化表面积: 59.75 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.44
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7