(3S,4R)-3-acetamido-N-(2-phenylphenyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 737735
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)Nc2c(c3ccccc3)cccc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-15(2)19-13-25(14-21(19)23-16(3)26)22(27)24-20-12-8-7-11-18(20)17-9-5-4-6-10-17/h4-12,15,19,21H,13-14H2,1-3H3,(H,23,26)(H,24,27)/t19-,21+/m0/s1
• InChIKey: AEUHNBZAIPESHY-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-acetamido-N-(2-phenylphenyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-acetamido-4-isopropyl-N-(2-phenylphenyl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-(acetylamino)-N-2-biphenylyl-4-isopropyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.773355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.152964
• LogD (pH = 7.4): 3.1529624
• Log P: 3.152964
• Molar Refractivity: 108.0535 cm^3
• Polarizability: 42.52219 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.87
• LOG S: -4.32
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4