(2S)-N-[3-(3-methylphenyl)phenyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 642759
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc[nH]1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H23N3O2/c1-16-6-2-7-17(14-16)18-8-3-9-19(15-18)25-22(27)21-11-5-13-26(21)23(28)20-10-4-12-24-20/h2-4,6-10,12,14-15,21,24H,5,11,13H2,1H3,(H,25,27)/t21-/m0/s1
• InChIKey: OYFROYAQKLCEFT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-(3-methylphenyl)phenyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[3-(3-methylphenyl)phenyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methylbiphenyl-3-yl)-1-(1H-pyrrol-2-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.097207
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9618092
• LogD (pH = 7.4): 3.9618084
• Log P: 3.9618092
• Molar Refractivity: 111.3917 cm^3
• Polarizability: 42.869747 Å^3
• Polar Surface Area: 65.2 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: 1.69
• LOG S: -3.37
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4