(1R,5S)-N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 383125
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)Nc2cc(n3cccc3)c(cc2)OCC)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C20H24N4O3/c1-2-27-18-8-7-15(11-17(18)23-9-3-4-10-23)22-20(26)24-12-14-5-6-16(13-24)21-19(14)25/h3-4,7-11,14,16H,2,5-6,12-13H2,1H3,(H,21,25)(H,22,26)/t14-,16+/m1/s1
• InChIKey: ZYLUFLZGOFBXEP-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-N-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-N-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.585104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0194118
• LogD (pH = 7.4): 2.0194116
• Log P: 2.0194118
• 摩尔折射率: 113.0033 cm^3
• 极化性: 39.49173 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4