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

• ChemBase编号: 565780
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(C)cccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)Nc1ccccc1C
• InChI: InChI=1S/C21H26N4O3/c1-13-6-4-5-7-19(13)22-21(27)24-10-16-8-9-17(11-24)25(20(16)26)12-18-14(2)23-28-15(18)3/h4-7,16-17H,8-12H2,1-3H3,(H,22,27)/t16-,17+/m0/s1
• InChIKey: LWWPWTAESBIFPW-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0157614
• LogD (pH = 7.4): 2.015803
• Log P: 2.0158038
• 摩尔折射率: 107.7728 cm^3
• 极化性: 39.879612 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: 1.57
• LOG S: -3.33
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3