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

• ChemBase ID: 696051
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: C(=O)(N1[C@H](C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1cccn1C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H25N3O2/c1-17-7-3-8-18(15-17)19-9-4-10-20(16-19)25-23(28)21-11-6-14-27(21)24(29)22-12-5-13-26(22)2/h3-5,7-10,12-13,15-16,21H,6,11,14H2,1-2H3,(H,25,28)/t21-/m0/s1
• InChIKey: PQIWBFTVTRXHDN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1854854
• LogD (pH = 7.4): 4.1854844
• Log P: 4.1854854
• Molar Refractivity: 116.2884 cm^3
• Polarizability: 44.63176 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.15
• LOG S: -3.86
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4