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

• ChemBase编号: 642193
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(noc1CCC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2)c1ccncc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N5O3/c23-14-9-12-1-2-13(10-19-14)22(12)16(24)4-3-15-20-17(21-25-15)11-5-7-18-8-6-11/h5-8,12-13H,1-4,9-10H2,(H,19,23)/t12-,13+/m1/s1
• InChIKey: NPNDMUIOXGIGRL-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.948079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0787555
• LogD (pH = 7.4): 0.079304785
• Log P: 0.07931191
• 摩尔折射率: 99.2932 cm^3
• 极化性: 34.254517 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.02
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4