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

• ChemBase编号: 643375
• 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)Cc1c(C)cccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H28N2O/c1-16-5-2-3-6-19(16)14-25-15-21(18-7-4-8-20(26)13-18)23-22(25)17-9-11-24(23)12-10-17/h2-8,13,17,21-23,26H,9-12,14-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: GVQJRDJXPBWYLD-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8142185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33159864
• LogD (pH = 7.4): 1.1631103
• Log P: 3.1916268
• 摩尔折射率: 106.6711 cm^3
• 极化性: 41.535427 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