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

• ChemBase编号: 794878
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H34N4O/c1-3-4-5-22-25-14-19(26-22)15-28-16-21(17-6-8-20(29-2)9-7-17)24-23(28)18-10-12-27(24)13-11-18/h6-9,14,18,21,23-24H,3-5,10-13,15-16H2,1-2H3,(H,25,26)/t21-,23+,24+/m0/s1
• InChIKey: ZKTYTQVOPSOJIO-QPTUXGOLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 13.286529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61169493
• LogD (pH = 7.4): 1.4675943
• Log P: 3.3696895
• 摩尔折射率: 116.8144 cm^3
• 极化性: 45.75519 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.29
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7