(2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2-hydroxyphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 829762
• Molecular Formular: C22H28ClN3O2
• Molecular Mass: 401.92962
• Monoisotopic Mass: 401.18700483
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(O)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NCc1ccccc1O)C
• InChI: InChI=1S/C22H28ClN3O2/c1-15(2)25-22(28)20-11-19(24-12-17-7-3-4-9-21(17)27)14-26(20)13-16-6-5-8-18(23)10-16/h3-10,15,19-20,24,27H,11-14H2,1-2H3,(H,25,28)/t19-,20+/m1/s1
• InChIKey: DBBFQZAFIRKNNP-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2-hydroxyphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-{[(2-hydroxyphenyl)methyl]amino}-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3-chlorobenzyl)-4-[(2-hydroxybenzyl)amino]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.313866
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2514356
• LogD (pH = 7.4): 1.4910704
• Log P: 2.3308504
• Molar Refractivity: 113.0062 cm^3
• Polarizability: 44.330143 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.62
• LOG S: -2.96
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6