4-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylic acid

• ChemBase ID: 629415
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)O)ncc1)CCC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2ccnc(c2)C(=O)O)CCC1=O
• InChI: InChI=1S/C19H27N3O4/c1-26-11-3-10-22-14-19(7-4-17(22)23)6-2-9-21(13-19)15-5-8-20-16(12-15)18(24)25/h5,8,12H,2-4,6-7,9-11,13-14H2,1H3,(H,24,25)
• InChIKey: MVLMUGGUCWZMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1922536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7194622
• LogD (pH = 7.4): -0.7356923
• Log P: -0.72001487
• Molar Refractivity: 98.1309 cm^3
• Polarizability: 37.328457 Å^3
• Polar Surface Area: 82.97 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: 0.65
• LOG S: -2.39
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 6