(2S,4S)-4-(4-chlorobenzamido)-N,1-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 636347
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)c2ccc(cc2)Cl)C1)C)N(Cc1nocc1)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C18H21ClN4O3/c1-22-11-15(20-17(24)12-3-5-13(19)6-4-12)9-16(22)18(25)23(2)10-14-7-8-26-21-14/h3-8,15-16H,9-11H2,1-2H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: WXSONRFGCIZPIV-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-chlorobenzamido)-N,1-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(4-chlorobenzamido)-N,1-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-[(4-chlorobenzoyl)amino]-N-(isoxazol-3-ylmethyl)-N,1-dimethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.825407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.095461674
• LogD (pH = 7.4): 1.0697786
• Log P: 1.1192927
• Molar Refractivity: 98.4015 cm^3
• Polarizability: 37.416157 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.42
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5