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

• ChemBase ID: 498776
• Molecular Formular: C18H28ClN3O2
• Molecular Mass: 353.88682
• Monoisotopic Mass: 353.18700483
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1ccc(Cl)cc1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H28ClN3O2/c1-13(2)22-12-16(10-17(22)18(23)20-8-9-24-3)21-11-14-4-6-15(19)7-5-14/h4-7,13,16-17,21H,8-12H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: PLMXZKPWXAFSTM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.264152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3384315
• LogD (pH = 7.4): 0.2010848
• Log P: 1.9355662
• Molar Refractivity: 97.4562 cm^3
• Polarizability: 38.512543 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -2.01
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6