6-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid

• ChemBase ID: 770710
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)O)cc1)CC2)CCCn1cncc1
• Canonical SMILES: O=C1CCC2(CN1CCCn1cncc1)CCN(CC2)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C21H27N5O3/c27-19-4-5-21(15-26(19)10-1-9-24-13-8-22-16-24)6-11-25(12-7-21)18-3-2-17(14-23-18)20(28)29/h2-3,8,13-14,16H,1,4-7,9-12,15H2,(H,28,29)
• InChIKey: PRUIHXDKVFUBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{2-[3-(imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid
• Synonyms: 6-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9789889
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67682725
• LogD (pH = 7.4): -0.5695872
• Log P: -0.33538005
• Molar Refractivity: 109.8674 cm^3
• Polarizability: 41.192135 Å^3
• Polar Surface Area: 91.56 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: 0.96
• LOG S: -2.92
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6