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

• ChemBase编号: 366227
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H28N4O/c1-3-17-12-20(24-14-23-17)26-13-19(15-4-6-18(27-2)7-5-15)22-21(26)16-8-10-25(22)11-9-16/h4-7,12,14,16,19,21-22H,3,8-11,13H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: RVAUEPNQLIUDOK-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(6-ethylpyrimidin-4-yl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(6-ethylpyrimidin-4-yl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(6-ethylpyrimidin-4-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): 0.11608745
• LogD (pH = 7.4): 2.0611944
• Log P: 3.36345
• 摩尔折射率: 108.1943 cm^3
• 极化性: 41.22715 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.76
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4