2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 580451
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(c2c(C#N)ccc(n2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C22H24N4O/c1-14-5-6-17(12-23)22(24-14)26-13-19(16-3-2-4-18(27)11-16)21-20(26)15-7-9-25(21)10-8-15/h2-6,11,15,19-21,27H,7-10,13H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: VJMICALCPPZUNO-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.02292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34371683
• LogD (pH = 7.4): 2.1134117
• Log P: 2.9562817
• 摩尔折射率: 105.9855 cm^3
• 极化性: 40.20172 Å^3
• 极化表面积: 63.39 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: 3.03
• LOG S: -3.09
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2