8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 470931
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C16H22N4O3/c21-14(12-10-18-20-8-2-1-4-13(12)20)19-7-3-5-16(6-9-19)11-17-15(22)23-16/h10H,1-9,11H2,(H,17,22)
• InChIKey: IUPUBEFWFCORKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.562618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3111017
• LogD (pH = 7.4): 0.31113666
• Log P: 0.31113976
• Molar Refractivity: 95.3907 cm^3
• Polarizability: 31.714474 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -3.05
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 1