2-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 576319
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(C(=O)N(CCCOC)CCC2)CC1
• Canonical SMILES: COCCCN1CCCC2(C1=O)CCN(C2)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C20H28N4O2/c1-15-12-16(2)22-18(17(15)13-21)24-10-7-20(14-24)6-4-8-23(19(20)25)9-5-11-26-3/h12H,4-11,14H2,1-3H3
• InChIKey: UBBRTVTYMJZJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[7-(3-methoxypropyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.878777
• LogD (pH = 7.4): 1.9232575
• Log P: 1.9238558
• Molar Refractivity: 102.5193 cm^3
• Polarizability: 38.481636 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -3.75
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 5