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

• ChemBase编号: 544518
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H28N2O2/c1-27-20-8-4-17(5-9-20)21-15-25(14-16-2-6-19(26)7-3-16)22-18-10-12-24(13-11-18)23(21)22/h2-9,18,21-23,26H,10-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: ZIFSEFIXZLQFJC-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.35293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38160783
• LogD (pH = 7.4): 0.80513155
• Log P: 2.462948
• 摩尔折射率: 108.0931 cm^3
• 极化性: 42.261246 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: 2.85
• LOG S: -2.7
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4