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

• ChemBase编号: 349361
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H22N2O/c1-12-4-3-5-15(8-12)18-19-17(13(2)21-18)11-20-10-14-6-7-16(20)9-14/h3-5,8,14,16H,6-7,9-11H2,1-2H3/t14-,16-/m0/s1
• InChIKey: RBNCYJPKOFUDHM-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.679772
• LogD (pH = 7.4): 2.4440324
• Log P: 3.4773319
• 摩尔折射率: 94.6326 cm^3
• 极化性: 33.088562 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.17
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3