4-{[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-2-methylphenol

• ChemBase编号: 579653
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1cc(c(cc1)O)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C24H30N2O2/c1-16-13-17(7-8-21(16)27)14-26-15-20(19-5-3-4-6-22(19)28-2)24-23(26)18-9-11-25(24)12-10-18/h3-8,13,18,20,23-24,27H,9-12,14-15H2,1-2H3/t20-,23+,24+/m0/s1
• InChIKey: XMNQHOXYOILGOL-TUACAJSNSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-2-methylphenol
• IUPAC传统名: 4-{[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-2-methylphenol
• 别名: 4-{[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.581616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21642257
• LogD (pH = 7.4): 1.3824407
• Log P: 3.2387228
• 摩尔折射率: 113.1343 cm^3
• 极化性: 44.029793 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.2
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4