(1R,2R,4R)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 567550
• Molecular Formular: C18H20FNO
• Molecular Mass: 285.3559032
• Monoisotopic Mass: 285.15289249
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO/c1-2-9-20(12-13-4-7-16(19)8-5-13)18(21)17-11-14-3-6-15(17)10-14/h2-8,14-15,17H,1,9-12H2/t14-,15+,17-/m1/s1
• InChIKey: DXUJYHCJTFJIGH-HLLBOEOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-[(4-fluorophenyl)methyl]-N-(prop-2-en-1-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-allyl-N-(4-fluorobenzyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.432811
• LogD (pH = 7.4): 3.432813
• Log P: 3.432813
• Molar Refractivity: 83.2638 cm^3
• Polarizability: 31.339502 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.19
• LOG S: -4.0
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5