methyl (1R,5S,6R)-6-{[methyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 492126
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1nc(no1)C(C)C)C)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1onc(n1)C(C)C)C
• InChI: InChI=1S/C15H24N4O3/c1-9(2)14-16-13(22-17-14)8-18(3)5-10-11-6-19(7-12(10)11)15(20)21-4/h9-12H,5-8H2,1-4H3/t10-,11-,12+
• InChIKey: VSXGIBVGLGZIAG-CNDDSTCGSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-{[methyl({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-({[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-{[[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21336955
• LogD (pH = 7.4): 1.2364093
• Log P: 1.4233525
• 摩尔折射率: 82.4725 cm^3
• 极化性: 31.330791 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.01
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6