4-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzoic acid

• ChemBase编号: 827655
• 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)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C24H28N2O3/c1-29-20-8-6-17(7-9-20)21-15-26(14-16-2-4-19(5-3-16)24(27)28)22-18-10-12-25(13-11-18)23(21)22/h2-9,18,21-23H,10-15H2,1H3,(H,27,28)/t21-,22+,23+/m0/s1
• InChIKey: SPYLXRZOZBYXII-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzoic acid
• 别名: 4-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5833564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28992233
• LogD (pH = 7.4): 0.614258
• Log P: 0.6176923
• 摩尔折射率: 113.3684 cm^3
• 极化性: 43.962906 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5