3-(2-amino-1,3-thiazol-4-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]propanamide

• ChemBase ID: 505341
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1nc(sc1)N)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)CCc1csc(n1)N
• InChI: InChI=1S/C19H22N4O2S/c20-19-22-14(11-26-19)5-6-17(24)21-15-9-18(25)23(10-15)16-7-12-3-1-2-4-13(12)8-16/h1-4,11,15-16H,5-10H2,(H2,20,22)(H,21,24)
• InChIKey: OYJMAPLAWNJINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.223118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1556469
• LogD (pH = 7.4): 1.2159375
• Log P: 1.2167666
• Molar Refractivity: 100.092 cm^3
• Polarizability: 38.229465 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -3.77
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5