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

• ChemBase编号: 595306
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(c2nc(ccn2)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)c1nccc(n1)C
• InChI: InChI=1S/C21H26N4O/c1-14-7-10-22-21(23-14)25-13-18(15-3-5-17(26-2)6-4-15)20-19(25)16-8-11-24(20)12-9-16/h3-7,10,16,18-20H,8-9,11-13H2,1-2H3/t18-,19+,20+/m0/s1
• InChIKey: PAWMNWRQWDOPJJ-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(4-methylpyrimidin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)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): -0.21101332
• LogD (pH = 7.4): 1.5203177
• Log P: 2.7472427
• 摩尔折射率: 103.1999 cm^3
• 极化性: 39.38903 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: 3.96
• LOG S: -4.13
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3