1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase ID: 721794
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: N1(C(=O)CC(C1)NCc1c(ccs1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1sccc1C
• InChI: InChI=1S/C19H22N2OS/c1-13-6-7-23-18(13)11-20-16-10-19(22)21(12-16)17-8-14-4-2-3-5-15(14)9-17/h2-7,16-17,20H,8-12H2,1H3
• InChIKey: UPQABXVLSBOXQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(3-methyl-2-thienyl)methyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5866795
• LogD (pH = 7.4): 2.288554
• Log P: 3.314335
• Molar Refractivity: 93.6853 cm^3
• Polarizability: 36.334858 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -3.57
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4