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

• ChemBase ID: 428932
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(C(=O)N)ccn1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H26N4O3/c1-25-10-2-7-22-13-18(12-16(22)23)4-8-21(9-5-18)15-11-14(17(19)24)3-6-20-15/h3,6,11H,2,4-5,7-10,12-13H2,1H3,(H2,19,24)
• InChIKey: WFXGKIJRVINQHB-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-carboxamide
• IUPAC Traditional name: 2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-4-carboxamide
• Synonyms: 2-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3057166
• LogD (pH = 7.4): -0.23924778
• Log P: -0.23832601
• Molar Refractivity: 96.1916 cm^3
• Polarizability: 35.983646 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -3.13
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6