2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide

• ChemBase ID: 475037
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(c(C(=O)N)cccn1)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H28N4O3/c1-26-13-3-10-23-14-19(6-5-16(23)24)7-11-22(12-8-19)18-15(17(20)25)4-2-9-21-18/h2,4,9H,3,5-8,10-14H2,1H3,(H2,20,25)
• InChIKey: TWKLURYXEPWKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• Synonyms: 2-[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.056413136
• LogD (pH = 7.4): 0.20396523
• Log P: 0.20624265
• Molar Refractivity: 100.7926 cm^3
• Polarizability: 37.819504 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: 0.34
• LOG S: -3.43
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6