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

• ChemBase ID: 689449
• Molecular Formular: C22H34ClN3O
• Molecular Mass: 391.97786
• Monoisotopic Mass: 391.2390404
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCC1CCCCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NCC1CCCCC1)C
• InChI: InChI=1S/C22H34ClN3O/c1-16(2)25-22(27)21-12-20(24-13-17-6-4-3-5-7-17)15-26(21)14-18-8-10-19(23)11-9-18/h8-11,16-17,20-21,24H,3-7,12-15H2,1-2H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: YSORUBSRQLJTSG-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8486052
• LogD (pH = 7.4): 1.386195
• Log P: 4.096825
• Molar Refractivity: 112.1577 cm^3
• Polarizability: 44.456837 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: 5.02
• LOG S: -3.8
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6