(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 479234
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)Nc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-13-18(14(2)27-22-13)12-24-17-9-8-15(19(24)25)10-23(11-17)20(26)21-16-6-4-3-5-7-16/h3-7,15,17H,8-12H2,1-2H3,(H,21,26)/t15-,17+/m0/s1
• InChIKey: BBWJJONRAOWSQR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-7-oxo-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.410534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5023398
• LogD (pH = 7.4): 1.5023816
• Log P: 1.5023825
• 摩尔折射率: 102.7316 cm^3
• 极化性: 38.119244 Å^3
• 极化表面积: 78.68 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3