2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-phenylacetamide

• ChemBase编号: 489706
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC(=O)Nc1ccccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c1-24-10-9-21-16-8-7-14(18(21)23)11-20(12-16)13-17(22)19-15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3,(H,19,22)/t14-,16+/m0/s1
• InChIKey: UGHZVDUMZUDJFF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-phenylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-phenylacetamide
• 别名: 2-[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.501023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9534167
• LogD (pH = 7.4): 0.5735834
• Log P: 0.8131489
• 摩尔折射率: 92.9382 cm^3
• 极化性: 35.60247 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6