N-benzyl-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}propanamide

• ChemBase ID: 411097
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1occc1)(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C24H29N3O4/c28-21-9-8-19(25-21)17-27(16-18-5-2-1-3-6-18)23(30)11-13-24(12-10-22(29)26-24)15-20-7-4-14-31-20/h1-7,14,19H,8-13,15-17H2,(H,25,28)(H,26,29)/t19-,24?/m0/s1
• InChIKey: LJPSIFSUMMRBIH-XGLRFROISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}propanamide
• IUPAC Traditional name: N-benzyl-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}propanamide
• Synonyms: N-benzyl-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.92577827
• LogD (pH = 7.4): 0.9257785
• Log P: 0.9257787
• Molar Refractivity: 115.4129 cm^3
• Polarizability: 44.753063 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -1.3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 9