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

• ChemBase编号: 371832
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(c2nc(ncc2CC)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCc1cnc(nc1N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C23H30N4O/c1-4-16-13-24-15(2)25-23(16)27-14-20(17-5-7-19(28-3)8-6-17)22-21(27)18-9-11-26(22)12-10-18/h5-8,13,18,20-22H,4,9-12,14H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: DFNNPQNLYNVFKR-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(5-ethyl-2-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(5-ethyl-2-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(5-ethyl-2-methylpyrimidin-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): 0.6386238
• LogD (pH = 7.4): 2.7677684
• Log P: 4.056007
• 摩尔折射率: 113.2425 cm^3
• 极化性: 42.994503 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: 3.69
• LOG S: -4.1
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4