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

• ChemBase编号: 503762
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)OC(C)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CC(OC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C17H25N3O4/c1-10(2)23-17(22)19-7-13-5-6-14(8-19)20(16(13)21)9-15-11(3)18-24-12(15)4/h10,13-14H,5-9H2,1-4H3/t13-,14+/m0/s1
• InChIKey: UAIDMTQJLADPGF-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98731506
• LogD (pH = 7.4): 0.98735714
• Log P: 0.9873577
• 摩尔折射率: 88.3908 cm^3
• 极化性: 33.669422 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.87
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4