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

• ChemBase编号: 657798
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)OC)C[C@H](C1)CC2
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C15H23N3O3/c1-10-14(11(2)21-16-10)9-17-6-12-4-5-13(8-17)18(7-12)15(19)20-3/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: YBKCRAGIVCBTBY-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.01
• 极化表面积: 58.81 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.527329
• LogD (pH = 7.4): 0.22780389
• Log P: 0.87351066
• 摩尔折射率: 79.5502 cm^3
• 极化性: 30.261662 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3