N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 777295
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CCc2ccccc2)C(=O)NCC)c([nH]cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CCc1ccccc1)NC(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H28N4O2/c1-3-22-21(27)19-13-17(24-20(26)18-9-11-23-15(18)2)14-25(19)12-10-16-7-5-4-6-8-16/h4-9,11,17,19,23H,3,10,12-14H2,1-2H3,(H,22,27)(H,24,26)/t17-,19+/m1/s1
• InChIKey: XBDUOBZMZOHTIX-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(2-phenylethyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}-1-(2-phenylethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.029495
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.077032715
• LogD (pH = 7.4): 1.5614333
• Log P: 1.7704693
• Molar Refractivity: 107.1923 cm^3
• Polarizability: 40.734234 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.95
• LOG S: -2.7
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 7