(3S,4R)-3-acetamido-N,4-bis(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 846789
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)Nc2ccc(cc2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C21H25N3O2/c1-14-4-8-17(9-5-14)19-12-24(13-20(19)22-16(3)25)21(26)23-18-10-6-15(2)7-11-18/h4-11,19-20H,12-13H2,1-3H3,(H,22,25)(H,23,26)/t19-,20+/m0/s1
• InChIKey: JTMKNCCYYOTJHZ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-acetamido-N,4-bis(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-acetamido-N,4-bis(4-methylphenyl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-(acetylamino)-N,4-bis(4-methylphenyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9347978
• LogD (pH = 7.4): 2.9347975
• Log P: 2.9347978
• Molar Refractivity: 103.9451 cm^3
• Polarizability: 39.151497 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.91
• LOG S: -4.25
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3