methyl 3-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}propanoate

• ChemBase ID: 688278
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(=O)OC)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H22N2O4/c1-24-18(23)7-6-16(21)19-14-10-17(22)20(11-14)15-8-12-4-2-3-5-13(12)9-15/h2-5,14-15H,6-11H2,1H3,(H,19,21)
• InChIKey: WWMDNYVTIARYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]carbamoyl}propanoate
• Synonyms: methyl 4-{[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]amino}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.419174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5205821
• LogD (pH = 7.4): 0.52058214
• Log P: 0.52058214
• Molar Refractivity: 87.4732 cm^3
• Polarizability: 34.180565 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -3.18
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5