methyl (1R,5S,6R)-6-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 327884
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1oncc1)C)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1ccno1)C
• InChI: InChI=1S/C13H19N3O3/c1-15(5-9-3-4-14-19-9)6-10-11-7-16(8-12(10)11)13(17)18-2/h3-4,10-12H,5-8H2,1-2H3/t10-,11-,12+
• InChIKey: NAUZDXZQBQSHDN-CNDDSTCGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.700775
• LogD (pH = 7.4): -0.9269023
• Log P: -0.090136126
• 摩尔折射率: 70.0231 cm^3
• 极化性: 26.751123 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -1.01
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5