6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-{spiro[2.3]hexane-1-carbonyl}-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 315744
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(C(=O)C3C4(C3)CCC4)CC2)cnc1C
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)cnc(c2c1noc(n1)c1ccc[nH]1)C
• InChI: InChI=1S/C22H23N5O2/c1-13-18(19-25-20(29-26-19)17-4-2-8-23-17)15-5-9-27(12-14(15)11-24-13)21(28)16-10-22(16)6-3-7-22/h2,4,8,11,16,23H,3,5-7,9-10,12H2,1H3
• InChIKey: XWDJEXAIPHNZCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-{spiro[2.3]hexane-1-carbonyl}-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-{spiro[2.3]hexane-1-carbonyl}-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 6-methyl-5-[5-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-2-(spiro[2.3]hex-1-ylcarbonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6545637
• LogD (pH = 7.4): 2.6775672
• Log P: 2.6778698
• Molar Refractivity: 129.6029 cm^3
• Polarizability: 42.00649 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -3.08
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 3