3-[(2R,3R,6R)-5-[(2-fluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 531242
• 分子式: C22H25FN2O
• 平均质量: 352.4451032
• 单一同位素质量: 352.19509165
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1c(F)cccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O/c23-20-7-2-1-4-17(20)13-25-14-19(16-5-3-6-18(26)12-16)22-21(25)15-8-10-24(22)11-9-15/h1-7,12,15,19,21-22,26H,8-11,13-14H2/t19-,21+,22+/m0/s1
• InChIKey: XCDDBYPDIDCLLK-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.136762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1709871
• LogD (pH = 7.4): 1.6613555
• Log P: 3.2876477
• 摩尔折射率: 101.8463 cm^3
• 极化性: 39.376762 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.73
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3