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

• ChemBase编号: 817978
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O2/c1-16-4-3-5-19(14-16)24(27)26-15-21(17-6-8-20(28-2)9-7-17)23-22(26)18-10-12-25(23)13-11-18/h3-9,14,18,21-23H,10-13,15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: LSILFIRAYSGZSV-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.958615
• LogD (pH = 7.4): 2.732376
• Log P: 3.5639668
• 摩尔折射率: 111.4825 cm^3
• 极化性: 42.956352 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3