(1S,5R)-N-(3-cyanophenyl)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 641987
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3cc(C#N)ccc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C18H22N4O3/c1-25-8-7-22-16-6-5-14(17(22)23)11-21(12-16)18(24)20-15-4-2-3-13(9-15)10-19/h2-4,9,14,16H,5-8,11-12H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: BWQKEEPGNKRLBT-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.046875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89155304
• LogD (pH = 7.4): 0.89155227
• Log P: 0.8915532
• 摩尔折射率: 93.7009 cm^3
• 极化性: 35.22831 Å^3
• 极化表面积: 85.67 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.59
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 4