(1S,4R)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 500289
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(C(=O)[C@H]2C[C@@H]1CC2)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1[C@H]2CC[C@@H](C1=O)C2
• InChI: InChI=1S/C15H20N2O2/c1-9-7-16-13(10(2)14(9)19-3)8-17-12-5-4-11(6-12)15(17)18/h7,11-12H,4-6,8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: HOADGZNINJCQHM-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.72492373
• LogD (pH = 7.4): 1.6184615
• Log P: 1.6753
• 摩尔折射率: 72.7478 cm^3
• 极化性: 28.119732 Å^3
• 极化表面积: 42.43 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: 1.37
• LOG S: -2.27
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3