N-[(4-chlorophenyl)methyl]-3-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]propanamide

• ChemBase ID: 575051
• Molecular Formular: C19H28ClN3O2
• Molecular Mass: 365.89752
• Monoisotopic Mass: 365.18700483
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)CCC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-3-4-16-12-23(13-18(16)22-14(2)24)10-9-19(25)21-11-15-5-7-17(20)8-6-15/h5-8,16,18H,3-4,9-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,18-/m1/s1
• InChIKey: CCHGQMAMHNDGBW-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-3-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]propanamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-3-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]propanamide
• Synonyms: 3-[(3S*,4R*)-3-(acetylamino)-4-propylpyrrolidin-1-yl]-N-(4-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0020075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2228247
• LogD (pH = 7.4): 0.36022905
• Log P: 1.9889423
• Molar Refractivity: 100.487 cm^3
• Polarizability: 39.34841 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.69
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8