(1S,4R)-2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 731238
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1n(cnc1)C1CCCCC1
• Canonical SMILES: O=C1[C@@H]2CC[C@H](N1Cc1cncn1C1CCCCC1)C2
• InChI: InChI=1S/C16H23N3O/c20-16-12-6-7-14(8-12)18(16)10-15-9-17-11-19(15)13-4-2-1-3-5-13/h9,11-14H,1-8,10H2/t12-,14+/m1/s1
• InChIKey: JMJNLYOWICKNLK-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4R)-2-[(3-cyclohexylimidazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4R)-2-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2976588
• LogD (pH = 7.4): 1.736248
• Log P: 1.7668067
• 摩尔折射率: 77.6245 cm^3
• 极化性: 30.021635 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 1.3
• LOG S: -2.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3