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

• ChemBase编号: 749632
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(c2nc(nc(c2)C)C(C)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)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C24H32N4O/c1-15(2)24-25-16(3)13-21(26-24)28-14-20(17-5-7-19(29-4)8-6-17)23-22(28)18-9-11-27(23)12-10-18/h5-8,13,15,18,20,22-23H,9-12,14H2,1-4H3/t20-,22+,23+/m0/s1
• InChIKey: ALUPYOQAAAHBBT-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-isopropyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(2-isopropyl-6-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): 0.64241433
• LogD (pH = 7.4): 3.163118
• Log P: 4.52232
• 摩尔折射率: 117.3932 cm^3
• 极化性: 44.836285 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: 4.04
• LOG S: -4.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4