N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4-chlorobenzamide

• ChemBase ID: 562404
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: N1(C(=O)C)C[C@H](NC(=O)c2ccc(cc2)Cl)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(cc1)Cl)C(=O)C
• InChI: InChI=1S/C16H21ClN2O2/c1-3-4-13-9-19(11(2)20)10-15(13)18-16(21)12-5-7-14(17)8-6-12/h5-8,13,15H,3-4,9-10H2,1-2H3,(H,18,21)/t13-,15-/m0/s1
• InChIKey: DNVADGJKVVRLHL-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4-chlorobenzamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-4-chlorobenzamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-4-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.821679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.213808
• LogD (pH = 7.4): 2.2138085
• Log P: 2.2138085
• Molar Refractivity: 83.3132 cm^3
• Polarizability: 32.102337 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -3.83
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4