(2S)-N-[2-(4-methoxyphenyl)phenyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 752624
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H](C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)c1ccc[nH]1
• InChI: InChI=1S/C23H23N3O3/c1-29-17-12-10-16(11-13-17)18-6-2-3-7-19(18)25-22(27)21-9-5-15-26(21)23(28)20-8-4-14-24-20/h2-4,6-8,10-14,21,24H,5,9,15H2,1H3,(H,25,27)/t21-/m0/s1
• InChIKey: XZBILLVFBMPYOD-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(4-methoxyphenyl)phenyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[2-(4-methoxyphenyl)phenyl]-1-(1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: N-(4'-methoxybiphenyl-2-yl)-1-(1H-pyrrol-2-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.73425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2907164
• LogD (pH = 7.4): 3.2907145
• Log P: 3.2907166
• Molar Refractivity: 112.8137 cm^3
• Polarizability: 43.607197 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.22
• LOG S: -3.54
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5