(2S)-1-acetyl-N-(3-chloro-4-propanamidophenyl)pyrrolidine-2-carboxamide

• ChemBase ID: 599166
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: N1([C@H](C(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)CCC1)C(=O)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C16H20ClN3O3/c1-3-15(22)19-13-7-6-11(9-12(13)17)18-16(23)14-5-4-8-20(14)10(2)21/h6-7,9,14H,3-5,8H2,1-2H3,(H,18,23)(H,19,22)/t14-/m0/s1
• InChIKey: LBDINCWFHJVANR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-(3-chloro-4-propanamidophenyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-(3-chloro-4-propanamidophenyl)pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-acetyl-N-[3-chloro-4-(propionylamino)phenyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4893936
• LogD (pH = 7.4): 1.4893914
• Log P: 1.4893937
• Molar Refractivity: 90.2022 cm^3
• Polarizability: 33.56589 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: 0.64
• LOG S: -2.21
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4