N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 388347
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c(s1)CCC2)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C21H25N3O2S/c1-14-5-7-15(8-6-14)12-24-13-16(11-20(24)25)21(26)22-10-9-19-23-17-3-2-4-18(17)27-19/h5-8,16H,2-4,9-13H2,1H3,(H,22,26)
• InChIKey: KZYYEASFCZICPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.342143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3840368
• LogD (pH = 7.4): 2.3848226
• Log P: 2.3848326
• Molar Refractivity: 105.8561 cm^3
• Polarizability: 40.52447 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.74
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6