N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase ID: 841255
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c20-14-7-5-13(6-8-14)19(25)21-12-11-18(24)23-17-10-9-16(17)22-15-3-1-2-4-15/h5-8,15-17,22H,1-4,9-12H2,(H,21,25)(H,23,24)/t16-,17+/m1/s1
• InChIKey: LRJDHQBOCQEJGA-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-[(4-fluorophenyl)formamido]propanamide
• Synonyms: N-(3-{[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]amino}-3-oxopropyl)-4-fluorobenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5082445
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3738271
• LogD (pH = 7.4): -0.57355314
• Log P: 1.8376237
• Molar Refractivity: 93.7714 cm^3
• Polarizability: 36.217068 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.77
• LOG S: -3.25
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 7