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

• ChemBase编号: 794210
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(onc1C)c1cc(N2C[C@H]3N[C@@H](CC2)CC3)ncc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H19N5O/c1-10-17-15(21-19-10)11-4-6-16-14(8-11)20-7-5-12-2-3-13(9-20)18-12/h4,6,8,12-13,18H,2-3,5,7,9H2,1H3/t12-,13+/m1/s1
• InChIKey: JKOOOKBSIGILMD-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4197435
• LogD (pH = 7.4): -1.0175565
• Log P: 1.9409273
• 摩尔折射率: 91.4875 cm^3
• 极化性: 30.68563 Å^3
• 极化表面积: 67.08 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: 1.3
• LOG S: -1.39
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 2