(1S,6R)-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 620258
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)Nc1ccc(c2nc(no2)CC)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H21N5O3/c1-2-15-21-17(26-22-15)11-3-5-12(6-4-11)20-18(25)23-13-7-8-14(23)10-19-16(24)9-13/h3-6,13-14H,2,7-10H2,1H3,(H,19,24)(H,20,25)/t13-,14+/m1/s1
• InChIKey: LOLQVDDDBYGHIW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.658601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0183458
• LogD (pH = 7.4): 2.018344
• Log P: 2.018346
• 摩尔折射率: 106.7754 cm^3
• 极化性: 36.179527 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.33
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 3