5-{2-[(prop-2-en-1-yl)amino]ethyl}-1-(thiophen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 676706
• Molecular Formular: C14H20N2OS
• Molecular Mass: 264.3864
• Monoisotopic Mass: 264.12963427
• SMILES: N1(C(=O)CCC1CCNCC=C)Cc1sccc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1cccs1
• InChI: InChI=1S/C14H20N2OS/c1-2-8-15-9-7-12-5-6-14(17)16(12)11-13-4-3-10-18-13/h2-4,10,12,15H,1,5-9,11H2
• InChIKey: ADHHJCKMHSVUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(prop-2-en-1-yl)amino]ethyl}-1-(thiophen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[2-(prop-2-en-1-ylamino)ethyl]-1-(thiophen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-[2-(allylamino)ethyl]-1-(2-thienylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4243908
• LogD (pH = 7.4): -0.45013258
• Log P: 1.7679945
• Molar Refractivity: 75.0798 cm^3
• Polarizability: 29.155607 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.53
• LOG S: -1.34
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7