(1S,5R)-3-[3-(1H-imidazol-2-yl)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 342143
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C20H24N4O3/c1-27-10-9-24-17-6-5-16(20(24)26)12-23(13-17)19(25)15-4-2-3-14(11-15)18-21-7-8-22-18/h2-4,7-8,11,16-17H,5-6,9-10,12-13H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: JLBQCYLLWLRCJB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(1H-imidazol-2-yl)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(1H-imidazol-2-yl)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1H-imidazol-2-yl)benzoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 12.624115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22392163
• LogD (pH = 7.4): 0.85972947
• Log P: 0.8882327
• 摩尔折射率: 111.5744 cm^3
• 极化性: 39.108612 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.1
• LOG S: -3.28
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5