N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3,4-difluorophenyl)propanamide

• ChemBase ID: 442519
• Molecular Formular: C19H26F2N2O
• Molecular Mass: 336.4193464
• Monoisotopic Mass: 336.2013199
• SMILES: N([C@@H]1[C@H](NC2CCCCC2)CC1)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N2O/c20-15-8-6-13(12-16(15)21)7-11-19(24)23-18-10-9-17(18)22-14-4-2-1-3-5-14/h6,8,12,14,17-18,22H,1-5,7,9-11H2,(H,23,24)/t17-,18+/m1/s1
• InChIKey: OSADFNSQRKSXTO-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3,4-difluorophenyl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3,4-difluorophenyl)propanamide
• Synonyms: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-(3,4-difluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.50212485
• LogD (pH = 7.4): 1.2492855
• Log P: 3.7178988
• Molar Refractivity: 89.7383 cm^3
• Polarizability: 34.87695 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.79
• LOG S: -4.04
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6