N-{4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl}cyclobutanecarboxamide

• ChemBase ID: 792719
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)c2ccc(NC(=O)C3CCC3)cc2)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C18H23N3O3/c1-12(22)19-16-9-10-21(11-16)18(24)14-5-7-15(8-6-14)20-17(23)13-3-2-4-13/h5-8,13,16H,2-4,9-11H2,1H3,(H,19,22)(H,20,23)/t16-/m0/s1
• InChIKey: UWDAYPDCROHLKQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl}cyclobutanecarboxamide
• IUPAC Traditional name: N-{4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl}cyclobutanecarboxamide
• Synonyms: N-(4-{[(3S)-3-(acetylamino)pyrrolidin-1-yl]carbonyl}phenyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.450003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70337796
• LogD (pH = 7.4): 0.7033778
• Log P: 0.70337814
• Molar Refractivity: 91.7532 cm^3
• Polarizability: 34.389633 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.51
• LOG S: -2.04
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4