(1S,4S)-2-{[2-(1H-imidazol-2-yl)phenyl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 395338
• 分子式: C16H19N3
• 平均质量: 253.34216
• 单一同位素质量: 253.15789762
• SMILES: N1(Cc2c(c3ncc[nH]3)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: c1ccc(c(c1)CN1C[C@@H]2C[C@@H]1CC2)c1ncc[nH]1
• InChI: InChI=1S/C16H19N3/c1-2-4-15(16-17-7-8-18-16)13(3-1)11-19-10-12-5-6-14(19)9-12/h1-4,7-8,12,14H,5-6,9-11H2,(H,17,18)/t12-,14-/m0/s1
• InChIKey: ZIAJSWFQTAONPH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{[2-(1H-imidazol-2-yl)phenyl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{[2-(1H-imidazol-2-yl)phenyl]methyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-[2-(1H-imidazol-2-yl)benzyl]-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 12.600303
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2424045
• LogD (pH = 7.4): 0.34687367
• Log P: 2.622516
• 摩尔折射率: 87.2093 cm^3
• 极化性: 30.40627 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3