(2S,4R)-N-[2-(2-chlorophenyl)ethyl]-4-(4-cyanobenzamido)pyrrolidine-2-carboxamide

• ChemBase ID: 421321
• Molecular Formular: C21H21ClN4O2
• Molecular Mass: 396.87004
• Monoisotopic Mass: 396.13530361
• SMILES: C(=O)(N[C@@H]1C[C@H](NC1)C(=O)NCCc1c(Cl)cccc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O2/c22-18-4-2-1-3-15(18)9-10-24-21(28)19-11-17(13-25-19)26-20(27)16-7-5-14(12-23)6-8-16/h1-8,17,19,25H,9-11,13H2,(H,24,28)(H,26,27)/t17-,19+/m1/s1
• InChIKey: GRWHQIWCOAOBRO-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2-chlorophenyl)ethyl]-4-(4-cyanobenzamido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2-chlorophenyl)ethyl]-4-(4-cyanobenzamido)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-N-[2-(2-chlorophenyl)ethyl]-4-[(4-cyanobenzoyl)amino]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.81786793
• LogD (pH = 7.4): 0.6669507
• Log P: 2.211309
• Molar Refractivity: 107.7669 cm^3
• Polarizability: 41.359264 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.48
• LOG S: -4.48
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 6