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

• ChemBase编号: 423678
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-22(10-9-15-5-3-2-4-6-15)14-18-12-19(21-25-18)20(24)23-13-16-7-8-17(23)11-16/h2-6,12,16-17H,7-11,13-14H2,1H3/t16-,17-/m0/s1
• InChIKey: QLYUEVPSUAIGNE-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45040542
• LogD (pH = 7.4): 2.173929
• Log P: 2.6977394
• 摩尔折射率: 98.3398 cm^3
• 极化性: 37.15207 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.37
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6