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

• ChemBase编号: 723941
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O3/c1-28-19-8-6-16(7-9-19)21-15-26(22-17-10-12-25(13-11-17)23(21)22)24(27)18-4-3-5-20(14-18)29-2/h3-9,14,17,21-23H,10-13,15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: WSOQHDWIYIIRGQ-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.327202
• LogD (pH = 7.4): 2.09951
• Log P: 2.892874
• 摩尔折射率: 112.9045 cm^3
• 极化性: 43.70138 Å^3
• 极化表面积: 42.01 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: 3.45
• LOG S: -5.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4