(2S,4R)-4-{[(2-chlorophenyl)methyl]amino}-1-(2-methylpropyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 727903
• Molecular Formular: C19H30ClN3O
• Molecular Mass: 351.914
• Monoisotopic Mass: 351.20774028
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1ccccc1Cl)C
• InChI: InChI=1S/C19H30ClN3O/c1-13(2)11-23-12-16(9-18(23)19(24)22-14(3)4)21-10-15-7-5-6-8-17(15)20/h5-8,13-14,16,18,21H,9-12H2,1-4H3,(H,22,24)/t16-,18+/m1/s1
• InChIKey: MZLGHBSWWZQBQQ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(2-chlorophenyl)methyl]amino}-1-(2-methylpropyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(2-chlorophenyl)methyl]amino}-N-isopropyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(2-chlorobenzyl)amino]-1-isobutyl-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.07090605
• LogD (pH = 7.4): 1.977933
• Log P: 3.226845
• Molar Refractivity: 100.1569 cm^3
• Polarizability: 39.663704 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.09
• LOG S: -2.75
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5