2-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 695913
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2nc(C)cc(c2C#N)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-16-12-17(2)23-20(18(16)13-22)25-9-4-7-21(15-25)8-6-19(26)24(14-21)10-5-11-27-3/h12H,4-11,14-15H2,1-3H3
• InChIKey: PRQKTVGRIOYXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[8-(3-methoxypropyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9668516
• LogD (pH = 7.4): 2.0117927
• Log P: 2.0123975
• Molar Refractivity: 106.9145 cm^3
• Polarizability: 40.320427 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: 2.34
• LOG S: -4.16
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 5