(2S,4S)-N-[(2-chlorophenyl)methyl]-4-[(diethylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 714931
• Molecular Formular: C18H27ClN4O2
• Molecular Mass: 366.88558
• Monoisotopic Mass: 366.1822538
• SMILES: N1([C@H](C(=O)NCc2c(Cl)cccc2)C[C@H](NC(=O)N(CC)CC)C1)C
• Canonical SMILES: CCN(C(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccccc1Cl)C)CC
• InChI: InChI=1S/C18H27ClN4O2/c1-4-23(5-2)18(25)21-14-10-16(22(3)12-14)17(24)20-11-13-8-6-7-9-15(13)19/h6-9,14,16H,4-5,10-12H2,1-3H3,(H,20,24)(H,21,25)/t14-,16-/m0/s1
• InChIKey: SBJYTVKYZDNVOJ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[(2-chlorophenyl)methyl]-4-[(diethylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[(2-chlorophenyl)methyl]-4-[(diethylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-(2-chlorobenzyl)-4-{[(diethylamino)carbonyl]amino}-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.34545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32442546
• LogD (pH = 7.4): 1.3637193
• Log P: 1.4228475
• Molar Refractivity: 99.8818 cm^3
• Polarizability: 38.66061 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -3.68
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6