(1S,4S)-2-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 723763
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N2[C@@H]3C[C@@H](C2)CC3)cc1
• Canonical SMILES: c1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H20N4O/c1-2-4-14(5-3-1)11-18-22-20(25-23-18)16-7-9-19(21-12-16)24-13-15-6-8-17(24)10-15/h1-5,7,9,12,15,17H,6,8,10-11,13H2/t15-,17-/m0/s1
• InChIKey: CYOWYZUEQZDXES-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4488783
• LogD (pH = 7.4): 4.5260305
• Log P: 4.527113
• 摩尔折射率: 108.2594 cm^3
• 极化性: 36.90274 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.82
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4