(1S,4S)-2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 395721
• 分子式: C15H16ClN3O
• 平均质量: 289.76004
• 单一同位素质量: 289.09818983
• SMILES: n1c(noc1CN1[C@@H]2C[C@@H](C1)CC2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H16ClN3O/c16-12-3-1-2-11(7-12)15-17-14(20-18-15)9-19-8-10-4-5-13(19)6-10/h1-3,7,10,13H,4-6,8-9H2/t10-,13-/m0/s1
• InChIKey: OLQDJFCKWGGLDW-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2328118
• LogD (pH = 7.4): 2.9852672
• Log P: 3.580535
• 摩尔折射率: 89.3119 cm^3
• 极化性: 30.541677 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.94
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3