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

• ChemBase编号: 628698
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1nc(on1)c1ccccc1)C)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H22N4O3/c1-21(8-13-14-9-22(10-15(13)14)18(23)24-2)11-16-19-17(25-20-16)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14-,15+
• InChIKey: QXBNHHVGRXQSMQ-QKDCVEJESA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-({methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-({methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-({methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)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): 0.6041383
• LogD (pH = 7.4): 1.9451916
• Log P: 2.0810606
• 摩尔折射率: 103.932 cm^3
• 极化性: 36.11401 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: 1.61
• LOG S: -2.06
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6