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

• ChemBase编号: 367942
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)Cc1cc(no1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H18N2O/c1-2-4-13(5-3-1)16-9-15(19-17-16)11-18-10-12-6-7-14(18)8-12/h1-5,9,12,14H,6-8,10-11H2/t12-,14-/m0/s1
• InChIKey: CLLMMMZJCDTBDP-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[(3-phenyl-5-isoxazolyl)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): -0.07405804
• LogD (pH = 7.4): 1.5893768
• Log P: 3.033838
• 摩尔折射率: 75.2366 cm^3
• 极化性: 30.255821 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: 3.0
• LOG S: -3.65
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3