3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide

• ChemBase ID: 377063
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: c1([nH]c(cc1)CCC(=O)N[C@@H]1[C@H](NC(C)C)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)CCc1ccc([nH]1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H26ClN3O/c1-13(2)22-18-10-11-19(18)24-20(25)12-8-16-7-9-17(23-16)14-3-5-15(21)6-4-14/h3-7,9,13,18-19,22-23H,8,10-12H2,1-2H3,(H,24,25)/t18-,19+/m1/s1
• InChIKey: JEYALKPWMDKZLV-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]propanamide
• IUPAC Traditional name: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S,2R)-2-(isopropylamino)cyclobutyl]propanamide
• Synonyms: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.52866
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.22502102
• LogD (pH = 7.4): 1.1651319
• Log P: 3.4218564
• Molar Refractivity: 102.0675 cm^3
• Polarizability: 41.266155 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.61
• LOG S: -4.05
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 7