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

• ChemBase编号: 572785
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H32N2O2/c1-17-14-18(4-9-23(17)29-3)15-27-16-22(19-5-7-21(28-2)8-6-19)25-24(27)20-10-12-26(25)13-11-20/h4-9,14,20,22,24-25H,10-13,15-16H2,1-3H3/t22-,24+,25+/m0/s1
• InChIKey: HVEZWYURUPLKLD-ICDZXHCJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2543936
• LogD (pH = 7.4): 1.3410764
• Log P: 4.0497
• 摩尔折射率: 117.6166 cm^3
• 极化性: 45.946907 Å^3
• 极化表面积: 24.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.44
• 极化表面积: 24.94 Å^2