6-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile

• ChemBase编号: 617774
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1nc(C#N)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C22H24N4O/c1-27-18-7-5-15(6-8-18)19-14-26(20-4-2-3-17(13-23)24-20)21-16-9-11-25(12-10-16)22(19)21/h2-8,16,19,21-22H,9-12,14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: HDLDIRSKYYMXOW-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4105858
• LogD (pH = 7.4): 2.0958068
• Log P: 3.4793284
• 摩尔折射率: 105.5043 cm^3
• 极化性: 40.355 Å^3
• 极化表面积: 52.39 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: 0
• Log P: 3.05
• LOG S: -3.69
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 3