4-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2-methylphenol

• ChemBase编号: 445225
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(c(cc1)O)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C23H26N2O3/c1-14-11-17(5-6-20(14)27)23(28)25-13-19(16-3-2-4-18(26)12-16)22-21(25)15-7-9-24(22)10-8-15/h2-6,11-12,15,19,21-22,26-27H,7-10,13H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: NIUNEAVESVPRJU-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.789144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.687533
• LogD (pH = 7.4): 2.4273322
• Log P: 2.7570958
• 摩尔折射率: 108.9811 cm^3
• 极化性: 41.63871 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.36
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2