1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one

• ChemBase ID: 417192
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(CC2(c3ccccc3)CCOCC2)C(=O)CCC1CCNCCC
• Canonical SMILES: CCCNCCC1CCC(=O)N1CC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-2-13-22-14-10-19-8-9-20(24)23(19)17-21(11-15-25-16-12-21)18-6-4-3-5-7-18/h3-7,19,22H,2,8-17H2,1H3
• InChIKey: XUQBYOYZQULHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one
• Synonyms: 1-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-5-[2-(propylamino)ethyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0218911
• LogD (pH = 7.4): -0.64200276
• Log P: 2.2123122
• Molar Refractivity: 101.4738 cm^3
• Polarizability: 39.926014 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -2.33
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6