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

• ChemBase ID: 633264
• Molecular Formular: C18H27ClN4O2
• Molecular Mass: 366.88558
• Monoisotopic Mass: 366.1822538
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CCC(=O)NCc1ccc(cc1)Cl)N)C
• InChI: InChI=1S/C18H27ClN4O2/c1-12(2)22-18(25)16-9-15(20)11-23(16)8-7-17(24)21-10-13-3-5-14(19)6-4-13/h3-6,12,15-16H,7-11,20H2,1-2H3,(H,21,24)(H,22,25)/t15-,16+/m1/s1
• InChIKey: LYFLPNSTTHBMGG-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: 0.62
• LOG S: -2.4
• Polar Surface Area: 87.46 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.895484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.682705
• LogD (pH = 7.4): -1.2753936
• Log P: 0.6816908
• Molar Refractivity: 99.141 cm^3
• Polarizability: 39.038963 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7