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

• ChemBase编号: 649064
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(c2nc(cnc2C)C)[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)c1nc(C)cnc1C
• InChI: InChI=1S/C22H28N4O/c1-14-12-23-15(2)22(24-14)26-13-19(16-4-6-18(27-3)7-5-16)21-20(26)17-8-10-25(21)11-9-17/h4-7,12,17,19-21H,8-11,13H2,1-3H3/t19-,20+,21+/m0/s1
• InChIKey: ULTSYOVNXXOASB-PWRODBHTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67895144
• LogD (pH = 7.4): 1.0499941
• Log P: 2.2824497
• 摩尔折射率: 107.1808 cm^3
• 极化性: 41.15329 Å^3
• 极化表面积: 41.49 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: 3.59
• LOG S: -3.92
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3