1-methyl-N-[(3R,5S)-1-methyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 755463
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(c(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)NC(C)C)ccc1c1ccccc1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)22-21(27)19-12-16(13-24(19)3)23-20(26)18-11-10-17(25(18)4)15-8-6-5-7-9-15/h5-11,14,16,19H,12-13H2,1-4H3,(H,22,27)(H,23,26)/t16-,19+/m1/s1
• InChIKey: LYIZGVLGNRAUSW-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(3R,5S)-1-methyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-methylpyrrolidin-3-yl]-1-methyl-5-phenylpyrrole-2-carboxamide
• Synonyms: (4R)-N-isopropyl-1-methyl-4-{[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.359877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.42486447
• LogD (pH = 7.4): 1.5996515
• Log P: 1.6852524
• Molar Refractivity: 106.8817 cm^3
• Polarizability: 42.158825 Å^3
• Polar Surface Area: 66.37 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: 1.97
• LOG S: -3.57
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 5