2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-4-carboxylic acid

• ChemBase ID: 671580
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(C(=O)O)ccn1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-25-10-2-7-21-13-18(12-16(21)22)4-8-20(9-5-18)15-11-14(17(23)24)3-6-19-15/h3,6,11H,2,4-5,7-10,12-13H2,1H3,(H,23,24)
• InChIKey: VOQGHZRXOUFTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-4-carboxylic acid
• Synonyms: 2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.90775627
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1301743
• LogD (pH = 7.4): -1.5196395
• Log P: -1.1219621
• Molar Refractivity: 94.3694 cm^3
• Polarizability: 35.494606 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: 0.93
• LOG S: -2.53
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 6