1-(2-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase ID: 830854
• Molecular Formular: C25H35N3O4
• Molecular Mass: 441.5631
• Monoisotopic Mass: 441.26275662
• SMILES: N1(C(=O)CCC1)CCNCc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCN1CCCC1=O
• InChI: InChI=1S/C25H35N3O4/c1-27(17-20-7-4-3-5-8-20)18-22(29)19-32-24-15-21(10-11-23(24)31-2)16-26-12-14-28-13-6-9-25(28)30/h3-5,7-8,10-11,15,22,26,29H,6,9,12-14,16-19H2,1-2H3
• InChIKey: MCUQVJAYHBNGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• Synonyms: 1-{2-[(3-{3-[benzyl(methyl)amino]-2-hydroxypropoxy}-4-methoxybenzyl)amino]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078853
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.0621448
• LogD (pH = 7.4): -0.73898154
• Log P: 1.8015766
• Molar Refractivity: 126.0122 cm^3
• Polarizability: 49.3626 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.25
• LOG S: -1.61
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 12