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

• ChemBase ID: 828710
• Molecular Formular: C25H41N3O4
• Molecular Mass: 447.61074
• Monoisotopic Mass: 447.30970681
• SMILES: N1(C(=O)CCC1)CCCNCc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCN2CCCC2=O)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H41N3O4/c1-27(21-8-4-3-5-9-21)18-22(29)19-32-23-12-11-20(16-24(23)31-2)17-26-13-7-15-28-14-6-10-25(28)30/h11-12,16,21-22,26,29H,3-10,13-15,17-19H2,1-2H3
• InChIKey: HSHSTRRFBKCGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079437
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.6560473
• LogD (pH = 7.4): -2.4023569
• Log P: 1.9363338
• Molar Refractivity: 127.2792 cm^3
• Polarizability: 50.091824 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: 2.59
• LOG S: -2.15
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 12