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

• ChemBase编号: 501834
• 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)c1cc(OC)ccc1)N1CCC2CC1)c1cc(ncn1)CC
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C22H28N4O/c1-3-17-12-20(24-14-23-17)26-13-19(16-5-4-6-18(11-16)27-2)22-21(26)15-7-9-25(22)10-8-15/h4-6,11-12,14-15,19,21-22H,3,7-10,13H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: NLLLXCNWYIEPDM-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(6-ethylpyrimidin-4-yl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(6-ethylpyrimidin-4-yl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(6-ethylpyrimidin-4-yl)-3-(3-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): 0.25013474
• LogD (pH = 7.4): 2.2405925
• Log P: 3.36345
• 摩尔折射率: 108.1943 cm^3
• 极化性: 41.227757 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