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

• ChemBase编号: 564182
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)Nc2ccc(cc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O2/c1-16-3-7-19(8-4-16)25-24(28)27-15-21(17-5-9-20(29-2)10-6-17)23-22(27)18-11-13-26(23)14-12-18/h3-10,18,21-23H,11-15H2,1-2H3,(H,25,28)/t21-,22+,23+/m0/s1
• InChIKey: SDCJJWKHAOVFKK-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.754305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93640375
• LogD (pH = 7.4): 2.7098517
• Log P: 3.6174912
• 摩尔折射率: 115.9438 cm^3
• 极化性: 44.29413 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.8
• LOG S: -5.3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3