3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide

• ChemBase编号: 712936
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CCN1[C@@H]2C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)CCN1C[C@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C18H23FN4O/c1-22(11-17-20-15-5-3-13(19)9-16(15)21-17)18(24)6-7-23-10-12-2-4-14(23)8-12/h3,5,9,12,14H,2,4,6-8,10-11H2,1H3,(H,20,21)/t12-,14+/m1/s1
• InChIKey: JWOUBXUMKVJZMM-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methylpropanamide
• 别名: 3-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.09231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9729096
• LogD (pH = 7.4): -0.8016334
• Log P: 1.3282131
• 摩尔折射率: 90.0064 cm^3
• 极化性: 35.82672 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.41
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5