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

• ChemBase编号: 498032
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H28N2O/c1-16-5-7-17(8-6-16)14-25-15-21(19-3-2-4-20(26)13-19)23-22(25)18-9-11-24(23)12-10-18/h2-8,13,18,21-23,26H,9-12,14-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: DGEOPWOCBPTQMV-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.744743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34457418
• LogD (pH = 7.4): 1.3456192
• Log P: 3.34746
• 摩尔折射率: 106.6711 cm^3
• 极化性: 41.53516 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: 3.4
• LOG S: -3.06
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3