1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one

• ChemBase ID: 726943
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: N1(C(=O)CC(C1)CC(C)C)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1CC(CC1=O)CC(C)C
• InChI: InChI=1S/C14H22N2OS/c1-4-13-15-12(9-18-13)8-16-7-11(5-10(2)3)6-14(16)17/h9-11H,4-8H2,1-3H3
• InChIKey: RSVLMRISNZVQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-(2-methylpropyl)pyrrolidin-2-one
• Synonyms: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-isobutylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4727712
• LogD (pH = 7.4): 2.4735248
• Log P: 2.4735343
• Molar Refractivity: 73.7432 cm^3
• Polarizability: 28.760176 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.57
• LOG S: -3.34
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5