9-[5-(hydroxymethyl)furan-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 837389
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1oc(cc1)CO)CC2)Cc1ncc(nc1)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H26N4O4/c1-15-10-23-16(11-22-15)12-25-14-21(5-4-19(25)27)6-8-24(9-7-21)20(28)18-3-2-17(13-26)29-18/h2-3,10-11,26H,4-9,12-14H2,1H3
• InChIKey: YPTLCSBLTDBKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[5-(hydroxymethyl)furan-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[5-(hydroxymethyl)furan-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[5-(hydroxymethyl)-2-furoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1293653
• LogD (pH = 7.4): -1.1293505
• Log P: -1.1293501
• Molar Refractivity: 105.5443 cm^3
• Polarizability: 40.291576 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.97
• LOG S: -2.59
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4