N-{5-chloro-2-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl}propanamide

• ChemBase ID: 323158
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: c1(C(=O)N2C[C@@H](NC(=O)C)CC2)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C16H20ClN3O3/c1-3-15(22)19-14-8-11(17)4-5-13(14)16(23)20-7-6-12(9-20)18-10(2)21/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,18,21)(H,19,22)/t12-/m0/s1
• InChIKey: RIIHHLSKCBVBRO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-chloro-2-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl}propanamide
• IUPAC Traditional name: N-{5-chloro-2-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl}propanamide
• Synonyms: N-(2-{[(3S)-3-(acetylamino)pyrrolidin-1-yl]carbonyl}-5-chlorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.461651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4335936
• LogD (pH = 7.4): 1.4335902
• Log P: 1.4335938
• Molar Refractivity: 89.1847 cm^3
• Polarizability: 33.361507 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: 0.95
• LOG S: -2.48
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4