(1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide

• ChemBase ID: 684454
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: C(=O)(NCc1cc(c2ccccc2)ccc1)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N2O/c21-19-11-5-10-18(13-19)20(23)22-14-15-6-4-9-17(12-15)16-7-2-1-3-8-16/h1-4,6-9,12,18-19H,5,10-11,13-14,21H2,(H,22,23)/t18-,19+/m1/s1
• InChIKey: HXQLQTQXIPTVIB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-(biphenyl-3-ylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.01061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.16046321
• LogD (pH = 7.4): 0.564315
• Log P: 3.184988
• Molar Refractivity: 93.6406 cm^3
• Polarizability: 38.102192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.87
• LOG S: -3.9
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4