5-{2-[(prop-2-en-1-yl)amino]ethyl}-1-[3-(pyridin-4-yl)propyl]pyrrolidin-2-one

• ChemBase ID: 341881
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C(=O)CCC1CCNCC=C)CCCc1ccncc1
• Canonical SMILES: C=CCNCCC1CCC(=O)N1CCCc1ccncc1
• InChI: InChI=1S/C17H25N3O/c1-2-10-18-13-9-16-5-6-17(21)20(16)14-3-4-15-7-11-19-12-8-15/h2,7-8,11-12,16,18H,1,3-6,9-10,13-14H2
• InChIKey: NMAHCPFYLUHSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(prop-2-en-1-yl)amino]ethyl}-1-[3-(pyridin-4-yl)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[2-(prop-2-en-1-ylamino)ethyl]-1-[3-(pyridin-4-yl)propyl]pyrrolidin-2-one
• Synonyms: 5-[2-(allylamino)ethyl]-1-[3-(4-pyridinyl)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.938416
• LogD (pH = 7.4): -0.84920824
• Log P: 1.3706706
• Molar Refractivity: 85.389 cm^3
• Polarizability: 33.298508 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -1.65
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 9