1-cyclopropyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 715556
• Molecular Formular: C17H22N2O2S
• Molecular Mass: 318.43378
• Monoisotopic Mass: 318.14019895
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cc(SC)ccc2)C)C1)C1CC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C17H22N2O2S/c1-18(10-12-4-3-5-15(8-12)22-2)17(21)13-9-16(20)19(11-13)14-6-7-14/h3-5,8,13-14H,6-7,9-11H2,1-2H3
• InChIKey: WKBVICMQDKUTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-methyl-N-[3-(methylthio)benzyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.481383
• LogD (pH = 7.4): 1.4813831
• Log P: 1.4813831
• Molar Refractivity: 89.4388 cm^3
• Polarizability: 34.58444 Å^3
• Polar Surface Area: 40.62 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: 1.11
• LOG S: -2.47
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5