4-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile

• ChemBase编号: 664717
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H23N3O2/c24-13-15-4-6-17(7-5-15)23(28)26-14-20(18-2-1-3-19(27)12-18)22-21(26)16-8-10-25(22)11-9-16/h1-7,12,16,20-22,27H,8-11,14H2/t20-,21+,22+/m0/s1
• InChIKey: KLFNKLPEKYOEBI-BHDDXSALSA-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]undecane-5-carbonyl]benzonitrile
• IUPAC传统名: 4-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]benzonitrile
• 别名: 4-{[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.459289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38085812
• LogD (pH = 7.4): 2.1287348
• Log P: 2.594848
• 摩尔折射率: 107.6806 cm^3
• 极化性: 41.100082 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.21
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 2