2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-4-carboxamide

• ChemBase ID: 628923
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(c2cc(C(=O)N)ccn2)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2nccc(c2)C(=O)N)CCC1=O
• InChI: InChI=1S/C18H26N4O3/c1-25-10-9-22-13-18(6-3-16(22)23)5-2-8-21(12-18)15-11-14(17(19)24)4-7-20-15/h4,7,11H,2-3,5-6,8-10,12-13H2,1H3,(H2,19,24)
• InChIKey: CQHXNFBVMLCEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-4-carboxamide
• Synonyms: 2-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23558365
• LogD (pH = 7.4): 0.30128023
• Log P: 0.30219036
• Molar Refractivity: 95.7732 cm^3
• Polarizability: 35.98363 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.31
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5