3-[(2R,3R,6R)-5-(3-fluoro-4-methylbenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 547905
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(c(cc1)C)F
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C23H25FN2O2/c1-14-5-6-17(12-20(14)24)23(28)26-13-19(16-3-2-4-18(27)11-16)22-21(26)15-7-9-25(22)10-8-15/h2-6,11-12,15,19,21-22,27H,7-10,13H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: UVGDVVGVWCWKOL-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(3-fluoro-4-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(3-fluoro-4-methylbenzoyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-[(3R*,3aR*,7aR*)-1-(3-fluoro-4-methylbenzoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.459086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1872523
• LogD (pH = 7.4): 2.9340303
• Log P: 3.395391
• 摩尔折射率: 107.2166 cm^3
• 极化性: 40.691933 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: 2.94
• LOG S: -3.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2