2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 689885
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1([C@@H]2C[C@H](C1)CC2)CC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(CN1C[C@H]2C[C@@H]1CC2)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O2/c21-17-5-1-2-6-18(17)26-20-15(4-3-9-22-20)11-23-19(25)13-24-12-14-7-8-16(24)10-14/h1-6,9,14,16H,7-8,10-13H2,(H,23,25)/t14-,16+/m1/s1
• InChIKey: DLTDYBIPFWJBOD-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.23427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3002302
• LogD (pH = 7.4): 2.0427377
• Log P: 2.6307068
• 摩尔折射率: 96.5702 cm^3
• 极化性: 37.272987 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6