(1R,3S)-3-amino-N-[(5-fluoro-2-methylphenyl)methyl]cyclohexane-1-carboxamide

• ChemBase ID: 755674
• Molecular Formular: C15H21FN2O
• Molecular Mass: 264.3384432
• Monoisotopic Mass: 264.16379152
• SMILES: C(=O)(NCc1c(ccc(c1)F)C)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C15H21FN2O/c1-10-5-6-13(16)7-12(10)9-18-15(19)11-3-2-4-14(17)8-11/h5-7,11,14H,2-4,8-9,17H2,1H3,(H,18,19)/t11-,14+/m1/s1
• InChIKey: QLYMHCBVMIMVQV-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-[(5-fluoro-2-methylphenyl)methyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-[(5-fluoro-2-methylphenyl)methyl]cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-(5-fluoro-2-methylbenzyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.025699
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.83063877
• LogD (pH = 7.4): -0.426786
• Log P: 2.193886
• Molar Refractivity: 73.762 cm^3
• Polarizability: 28.482018 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.62
• LOG S: -2.51
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3