2-[3-oxo-9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 588447
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c[nH]c(=O)cc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2ccc(=O)[nH]c2)CCC1=O)C
• InChI: InChI=1S/C18H23N3O5/c1-12(17(25)26)21-11-18(5-4-15(21)23)6-8-20(9-7-18)16(24)13-2-3-14(22)19-10-13/h2-3,10,12H,4-9,11H2,1H3,(H,19,22)(H,25,26)
• InChIKey: OOEQQFTVJKDPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[3-oxo-9-(6-oxo-1H-pyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-{3-oxo-9-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8636763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6171603
• LogD (pH = 7.4): -4.208637
• Log P: -0.9763838
• Molar Refractivity: 93.4007 cm^3
• Polarizability: 35.466408 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.29
• LOG S: -2.04
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 3