1-[(1R,5S,6R)-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

• ChemBase编号: 740748
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCC(Cc3nc(on3)C)CC1)CN(C2)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-4-19(24)23-11-16-15(17(16)12-23)10-22-7-5-14(6-8-22)9-18-20-13(2)25-21-18/h14-17H,3-12H2,1-2H3/t15-,16-,17+
• InChIKey: NKGREMOQZDDBGJ-OSYLJGHBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S,6R)-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
• IUPAC传统名: 1-[(1R,5S,6R)-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
• 别名: (1R*,5S*,6r)-3-butyryl-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}methyl)-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.060627
• LogD (pH = 7.4): -0.67198783
• Log P: 1.4249556
• 摩尔折射率: 97.7478 cm^3
• 极化性: 37.151295 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.81
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6