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

• ChemBase编号: 818691
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1nc(no1)c1ncccc1)C)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H21N5O3/c1-21(7-11-12-8-22(9-13(11)12)17(23)24-2)10-15-19-16(20-25-15)14-5-3-4-6-18-14/h3-6,11-13H,7-10H2,1-2H3/t11-,12-,13+
• InChIKey: LNIUSZUQUWCDSN-XYYAHUGASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87594414
• LogD (pH = 7.4): 0.8097912
• Log P: 1.2344066
• 摩尔折射率: 101.5289 cm^3
• 极化性: 35.25148 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.07
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6