1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase ID: 842836
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1(c2cc(NC(=O)NC3CC4(OC3)CCCC4)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C20H27N3O3/c1-14-6-7-15(11-17(14)23-10-4-5-18(23)24)21-19(25)22-16-12-20(26-13-16)8-2-3-9-20/h6-7,11,16H,2-5,8-10,12-13H2,1H3,(H2,21,22,25)
• InChIKey: UTCYAMFKCSNFLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC Traditional name: 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• Synonyms: N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-N'-1-oxaspiro[4.4]non-3-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1229844
• LogD (pH = 7.4): 2.1229842
• Log P: 2.1229844
• Molar Refractivity: 100.3227 cm^3
• Polarizability: 38.08093 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3