(1S,6R)-9-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 556513
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(onc1C)c1cnc(N2[C@H]3CC(=O)NC[C@@H]2CC3)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C15H17N5O2/c1-9-18-15(22-19-9)10-2-5-13(16-7-10)20-11-3-4-12(20)8-17-14(21)6-11/h2,5,7,11-12H,3-4,6,8H2,1H3,(H,17,21)/t11-,12+/m1/s1
• InChIKey: ZKMDYMSEDCQCEY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.677751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3630152
• LogD (pH = 7.4): 1.4326264
• Log P: 1.433594
• 摩尔折射率: 91.4006 cm^3
• 极化性: 30.399748 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.92
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2