3-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-(2-fluoro-4-methoxyphenyl)urea

• ChemBase编号: 837838
• 分子式: C15H19FN2O2
• 平均质量: 278.3219632
• 单一同位素质量: 278.14305608
• SMILES: C(=O)(N[C@H]1[C@@H]2C[C@H](C1)CC2)Nc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N[C@@H]1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C15H19FN2O2/c1-20-11-4-5-13(12(16)8-11)17-15(19)18-14-7-9-2-3-10(14)6-9/h4-5,8-10,14H,2-3,6-7H2,1H3,(H2,17,18,19)/t9-,10+,14-/m1/s1
• InChIKey: NDOFPCGHRWPVKT-ISTVAULSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-(2-fluoro-4-methoxyphenyl)urea
• IUPAC传统名: 3-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-1-(2-fluoro-4-methoxyphenyl)urea
• 别名: N-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-N'-(2-fluoro-4-methoxyphenyl)urea

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.52
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.629085
• LogD (pH = 7.4): 2.6290662
• Log P: 2.6290853
• 摩尔折射率: 74.8052 cm^3
• 极化性: 28.150301 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.734972
• 质子受体: 2