2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 863085
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(c2nc(ccc2C#N)C(C)C)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(C1)CCCN(C2=O)CC1CC1)C(C)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)18-7-6-17(12-22)19(23-18)25-11-9-21(14-25)8-3-10-24(20(21)26)13-16-4-5-16/h6-7,15-16H,3-5,8-11,13-14H2,1-2H3
• InChIKey: BGJFDQZNRXLLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-6-isopropylpyridine-3-carbonitrile
• Synonyms: 2-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-6-isopropylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4193833
• LogD (pH = 7.4): 3.4215221
• Log P: 3.4215496
• Molar Refractivity: 102.7126 cm^3
• Polarizability: 38.969997 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -4.65
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4