(2S)-2-amino-3-(1H-imidazol-4-yl)-1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

• ChemBase编号: 773853
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C20H26N4O2/c1-26-18-6-2-13(3-7-18)14-8-16-4-5-17(9-14)24(16)20(25)19(21)10-15-11-22-12-23-15/h2-3,6-7,11-12,14,16-17,19H,4-5,8-10,21H2,1H3,(H,22,23)/t14-,16+,17-,19-/m0/s1
• InChIKey: YFLMSLDQWFZSTQ-RUENVJTFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
• 别名: (2S)-3-(1H-imidazol-4-yl)-1-[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4165884
• LogD (pH = 7.4): 0.6909305
• Log P: 1.2682275
• 摩尔折射率: 99.2391 cm^3
• 极化性: 38.94477 Å^3
• 极化表面积: 84.24 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 5