3-(2-oxo-8-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoic acid

• ChemBase ID: 552148
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CCC2(OC(=O)N(C2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C18H20N4O5/c23-15(24)5-9-21-12-18(27-17(21)26)6-10-20(11-7-18)16(25)14-3-1-2-13-4-8-19-22(13)14/h1-4,8H,5-7,9-12H2,(H,23,24)
• InChIKey: XCJBRUBFGOMZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-8-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxo-8-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)propanoic acid
• Synonyms: 3-[2-oxo-8-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]dec-3-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.216694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2425302
• LogD (pH = 7.4): -2.9613388
• Log P: 0.061407957
• Molar Refractivity: 104.7777 cm^3
• Polarizability: 36.27334 Å^3
• Polar Surface Area: 104.45 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: -0.06
• LOG S: -3.17
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 4