(2S,4S)-4-[(2,3-dihydro-1H-inden-2-yl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 589250
• Molecular Formular: C26H33N3O
• Molecular Mass: 403.55972
• Monoisotopic Mass: 403.26236269
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)NC1Cc2c(C1)cccc2)C/C=C/c1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C26H33N3O/c1-19(2)27-26(30)25-17-24(28-23-15-21-12-6-7-13-22(21)16-23)18-29(25)14-8-11-20-9-4-3-5-10-20/h3-13,19,23-25,28H,14-18H2,1-2H3,(H,27,30)/b11-8+/t24-,25-/m0/s1
• InChIKey: BGXBXMDBSQBTMX-FPOFXPNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(2,3-dihydro-1H-inden-2-yl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-isopropyl-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-isopropyl-1-[(2E)-3-phenyl-2-propen-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.634916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85167986
• LogD (pH = 7.4): 1.8861423
• Log P: 4.1012025
• Molar Refractivity: 124.2739 cm^3
• Polarizability: 48.238304 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.26
• LOG S: -4.17
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6