(2R,3R,6R)-3-(4-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 818358
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(c2c3c([nH]cn3)ncn2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C21H24N6O/c1-28-15-4-2-13(3-5-15)16-10-27(18-14-6-8-26(9-7-14)19(16)18)21-17-20(23-11-22-17)24-12-25-21/h2-5,11-12,14,16,18-19H,6-10H2,1H3,(H,22,23,24,25)/t16-,18+,19+/m0/s1
• InChIKey: AQLKSMMSQKQIMX-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(9H-purin-6-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(9H-purin-6-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.878731
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9289439
• LogD (pH = 7.4): 0.7439046
• Log P: 1.906946
• 摩尔折射率: 107.839 cm^3
• 极化性: 41.284737 Å^3
• 极化表面积: 70.17 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.72
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 3