1-ethyl-4-[(pentan-3-yl)amino]pyrrolidin-2-one

• ChemBase ID: 575670
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: C1(=O)N(CC(C1)NC(CC)CC)CC
• Canonical SMILES: CCC(NC1CN(C(=O)C1)CC)CC
• InChI: InChI=1S/C11H22N2O/c1-4-9(5-2)12-10-7-11(14)13(6-3)8-10/h9-10,12H,4-8H2,1-3H3
• InChIKey: OBHQMRRJGCAHNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(pentan-3-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-(pentan-3-ylamino)pyrrolidin-2-one
• Synonyms: 1-ethyl-4-[(1-ethylpropyl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9645087
• LogD (pH = 7.4): -0.97676265
• Log P: 1.226005
• Molar Refractivity: 57.7582 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.31
• LOG S: -2.62
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5