3-phenyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]benzamide

• ChemBase ID: 365922
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: C(=O)(N[C@@H]1[C@H](NC(C)C)CC1)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H24N2O/c1-14(2)21-18-11-12-19(18)22-20(23)17-10-6-9-16(13-17)15-7-4-3-5-8-15/h3-10,13-14,18-19,21H,11-12H2,1-2H3,(H,22,23)/t18-,19+/m1/s1
• InChIKey: NIGKQNMOYMJQKO-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-3-phenylbenzamide
• Synonyms: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146799
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.43231153
• LogD (pH = 7.4): 1.3728096
• Log P: 3.6290987
• Molar Refractivity: 93.9425 cm^3
• Polarizability: 37.877132 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.14
• LOG S: -4.13
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5