(2S)-2-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-4-methylpentanamide

• ChemBase ID: 372422
• Molecular Formular: C20H28ClN3O3
• Molecular Mass: 393.90762
• Monoisotopic Mass: 393.18191945
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)N[C@H](C(=O)N)CC(C)C)CCC1=O
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H28ClN3O3/c1-13(2)11-16(19(22)27)23-17(25)7-9-20(10-8-18(26)24-20)12-14-3-5-15(21)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H2,22,27)(H,23,25)(H,24,26)/t16-,20?/m0/s1
• InChIKey: ZZKXHMNJMUHIDK-DJZRFWRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-(3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-4-methylpentanamide
• Synonyms: N~2~-{3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.223311
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9354111
• LogD (pH = 7.4): 1.9354055
• Log P: 1.9354113
• Molar Refractivity: 104.3223 cm^3
• Polarizability: 40.902546 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.3
• LOG S: -1.65
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 8