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

• ChemBase ID: 475989
• Molecular Formular: C13H20N2OS
• Molecular Mass: 252.3757
• Monoisotopic Mass: 252.12963427
• SMILES: N1(C(=O)CC(C1)CC(C)C)Cc1nc(sc1)C
• Canonical SMILES: CC(CC1CC(=O)N(C1)Cc1csc(n1)C)C
• InChI: InChI=1S/C13H20N2OS/c1-9(2)4-11-5-13(16)15(6-11)7-12-8-17-10(3)14-12/h8-9,11H,4-7H2,1-3H3
• InChIKey: YQDZHISUVFGPSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7720165
• LogD (pH = 7.4): 1.7729862
• Log P: 1.7729986
• Molar Refractivity: 69.1163 cm^3
• Polarizability: 26.922565 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.04
• LOG S: -2.78
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4