6-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid

• ChemBase ID: 856933
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCCN(C)C)CC2)cccc1C(=O)O
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)c2cccc(n2)C(=O)O)CCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-22(2)11-4-12-24-15-20(8-7-18(24)25)9-13-23(14-10-20)17-6-3-5-16(21-17)19(26)27/h3,5-6H,4,7-15H2,1-2H3,(H,26,27)
• InChIKey: LTNRIOYHOGFBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-2-carboxylic acid
• Synonyms: 6-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7289534
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.58505
• LogD (pH = 7.4): -1.3857292
• Log P: -1.309756
• Molar Refractivity: 105.574 cm^3
• Polarizability: 39.97891 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.6
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6