(2S,4R)-4-(4-cyanobenzamido)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide

• ChemBase ID: 473419
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N[C@@H]1C[C@H](NC1)C(=O)NCCCc1ccccc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c23-14-17-8-10-18(11-9-17)21(27)26-19-13-20(25-15-19)22(28)24-12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-20,25H,4,7,12-13,15H2,(H,24,28)(H,26,27)/t19-,20+/m1/s1
• InChIKey: JFNXUJSRRZOJFR-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(4-cyanobenzamido)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(4-cyanobenzamido)-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(4-cyanobenzoyl)amino]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45984
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97734886
• LogD (pH = 7.4): 0.5074641
• Log P: 2.051833
• Molar Refractivity: 107.5631 cm^3
• Polarizability: 41.32207 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.15
• LOG S: -4.04
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 7