2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 610255
• 分子式: C16H21FN2O
• 平均质量: 276.3491432
• 单一同位素质量: 276.16379152
• SMILES: N(c1c(cc(cc1)F)C)C(=O)CN[C@H]1[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CN[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C16H21FN2O/c1-10-6-13(17)4-5-14(10)19-16(20)9-18-15-8-11-2-3-12(15)7-11/h4-6,11-12,15,18H,2-3,7-9H2,1H3,(H,19,20)/t11-,12+,15+/m0/s1
• InChIKey: ZXJJQEDJTAPCKI-YWPYICTPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-ylamino]-N-(4-fluoro-2-methylphenyl)acetamide
• 别名: 2-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]-N-(4-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.865013
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.1239316
• LogD (pH = 7.4): 1.3407108
• Log P: 2.918498
• 摩尔折射率: 77.9441 cm^3
• 极化性: 29.588718 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.46
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4