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

• ChemBase编号: 581210
• 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)CCC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H32N4O/c1-4-5-21-25-16(2)14-22(26-21)28-15-20(17-6-8-19(29-3)9-7-17)24-23(28)18-10-12-27(24)13-11-18/h6-9,14,18,20,23-24H,4-5,10-13,15H2,1-3H3/t20-,23+,24+/m0/s1
• InChIKey: XPXSOJOHPGTTDM-TUACAJSNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(6-methyl-2-propylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(6-methyl-2-propylpyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(6-methyl-2-propylpyrimidin-4-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): 0.4118439
• LogD (pH = 7.4): 3.032854
• Log P: 4.4058976
• 摩尔折射率: 117.4197 cm^3
• 极化性: 44.836613 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.66
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5