4-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzonitrile

• ChemBase编号: 680513
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H25N3O/c24-13-16-4-6-17(7-5-16)14-26-15-21(19-2-1-3-20(27)12-19)23-22(26)18-8-10-25(23)11-9-18/h1-7,12,18,21-23,27H,8-11,14-15H2/t21-,22+,23+/m0/s1
• InChIKey: YLTFAAKLBOPYGE-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2293712
• LogD (pH = 7.4): 1.0891035
• Log P: 2.912556
• 摩尔折射率: 107.3515 cm^3
• 极化性: 41.57776 Å^3
• 极化表面积: 50.5 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.52
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3