2-{3-oxo-9-[4-(1H-pyrazol-4-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase ID: 546784
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCCc1c[nH]nc1)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)CCCc2c[nH]nc2)CCC1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-14(18(26)27)23-13-19(6-5-17(23)25)7-9-22(10-8-19)16(24)4-2-3-15-11-20-21-12-15/h11-12,14H,2-10,13H2,1H3,(H,20,21)(H,26,27)
• InChIKey: VRLFVDVTUMVKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-9-[4-(1H-pyrazol-4-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC Traditional name: 2-{3-oxo-9-[4-(1H-pyrazol-4-yl)butanoyl]-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• Synonyms: 2-{3-oxo-9-[4-(1H-pyrazol-4-yl)butanoyl]-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.832346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3015652
• LogD (pH = 7.4): -2.874407
• Log P: 0.27229562
• Molar Refractivity: 99.6112 cm^3
• Polarizability: 38.150024 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.48
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 6