(1S,6R)-N-[3-(1,3-oxazol-5-yl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 772342
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C17H18N4O3/c22-16-7-13-4-5-14(8-19-16)21(13)17(23)20-12-3-1-2-11(6-12)15-9-18-10-24-15/h1-3,6,9-10,13-14H,4-5,7-8H2,(H,19,22)(H,20,23)/t13-,14+/m1/s1
• InChIKey: PADFEAVGSXUTHM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[3-(1,3-oxazol-5-yl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-[3-(1,3-oxazol-5-yl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-[3-(1,3-oxazol-5-yl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.065059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31941095
• LogD (pH = 7.4): 0.31941584
• Log P: 0.31941682
• 摩尔折射率: 87.5295 cm^3
• 极化性: 34.089745 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.23
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2