8-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 579141
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c12n(cnc2cc(C(=O)N2CCC3(OC(=O)NC3)CCC2)cn1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C16H19N5O3/c1-20-10-19-12-7-11(8-17-13(12)20)14(22)21-5-2-3-16(4-6-21)9-18-15(23)24-16/h7-8,10H,2-6,9H2,1H3,(H,18,23)
• InChIKey: BMEHPGBHAGQZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.771856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15055077
• LogD (pH = 7.4): -0.15012302
• Log P: -0.1501159
• Molar Refractivity: 85.5471 cm^3
• Polarizability: 32.930447 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -3.02
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 1