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

• ChemBase编号: 539242
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)OC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: COC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C15H21N3O4/c1-9-13(10(2)22-16-9)8-18-12-5-4-11(14(18)19)6-17(7-12)15(20)21-3/h11-12H,4-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: SJDZXWAZXMYXMB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (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: methyl (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
• 别名: methyl (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)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): 0.21393207
• LogD (pH = 7.4): 0.21397416
• Log P: 0.2139747
• 摩尔折射率: 79.2234 cm^3
• 极化性: 30.015806 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 0.55
• LOG S: -1.91
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3