N-benzyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}propanamide

• ChemBase ID: 637020
• Molecular Formular: C27H33N3O3S
• Molecular Mass: 479.63422
• Monoisotopic Mass: 479.22426293
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N(Cc2ccccc2)C[C@@H]2CCC(=O)N2)CCC(=O)N1
• InChI: InChI=1S/C27H33N3O3S/c1-34-23-10-7-20(8-11-23)17-27(15-13-25(32)29-27)16-14-26(33)30(18-21-5-3-2-4-6-21)19-22-9-12-24(31)28-22/h2-8,10-11,22H,9,12-19H2,1H3,(H,28,31)(H,29,32)/t22-,27?/m0/s1
• InChIKey: RGNKSDNMLMQYTI-YMQLSTQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}propanamide
• IUPAC Traditional name: N-benzyl-3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}propanamide
• Synonyms: N-benzyl-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9986725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7224503
• LogD (pH = 7.4): 2.7224505
• Log P: 2.7224507
• Molar Refractivity: 135.6705 cm^3
• Polarizability: 52.752483 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -2.79
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 9