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

• ChemBase编号: 530248
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C23H25FN2O2/c1-14-18(3-2-4-20(14)27)23(28)26-13-19(15-5-7-17(24)8-6-15)22-21(26)16-9-11-25(22)12-10-16/h2-8,16,19,21-22,27H,9-13H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: YZNHJINNGDBDQA-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.299394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0895274
• LogD (pH = 7.4): 2.8486712
• Log P: 3.3359299
• 摩尔折射率: 107.2166 cm^3
• 极化性: 40.69228 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2