1,4-dimethyl 2-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamido]butanedioate

• ChemBase ID: 317986
• Molecular Formular: C21H28N2O6S
• Molecular Mass: 436.52182
• Monoisotopic Mass: 436.16680763
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NC(CC(=O)OC)C(=O)OC)CCC1=O
• Canonical SMILES: COC(=O)C(CC(=O)OC)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H28N2O6S/c1-28-19(26)12-16(20(27)29-2)22-17(24)8-10-21(11-9-18(25)23-21)13-14-4-6-15(30-3)7-5-14/h4-7,16H,8-13H2,1-3H3,(H,22,24)(H,23,25)
• InChIKey: ZGPHVIHHYNXKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamido]butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanamido]butanedioate
• Synonyms: dimethyl N-(3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanoyl)aspartate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.080228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1623921
• LogD (pH = 7.4): 1.1623844
• Log P: 1.1623924
• Molar Refractivity: 112.3542 cm^3
• Polarizability: 44.28291 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.91
• LOG S: -3.36
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 9