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

• ChemBase ID: 340178
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)O)cc1)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)c2ccc(cn2)C(=O)O)CCC1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-22(2)10-3-11-24-15-20(7-6-18(24)25)8-12-23(13-9-20)17-5-4-16(14-21-17)19(26)27/h4-5,14H,3,6-13,15H2,1-2H3,(H,26,27)
• InChIKey: CHSQHOKLJVRBQI-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-3-carboxylic acid
• IUPAC Traditional name: 6-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-3-carboxylic acid
• Synonyms: 6-{2-[3-(dimethylamino)propyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.978898
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4789753
• LogD (pH = 7.4): -1.6882225
• Log P: -1.6737702
• Molar Refractivity: 105.946 cm^3
• Polarizability: 39.97226 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: 1.24
• LOG S: -2.99
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 6