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

• ChemBase ID: 861479
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: C12(C(=O)N(CCC2)CCC)CN(c2nc(ccc2C#N)C(C)C)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C20H28N4O/c1-4-10-23-11-5-8-20(19(23)25)9-12-24(14-20)18-16(13-21)6-7-17(22-18)15(2)3/h6-7,15H,4-5,8-12,14H2,1-3H3
• InChIKey: VHBSXQNCEBRVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-isopropyl-2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-3-carbonitrile
• Synonyms: 6-isopropyl-2-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5181372
• LogD (pH = 7.4): 3.5202754
• Log P: 3.5203025
• Molar Refractivity: 100.0432 cm^3
• Polarizability: 37.856586 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: 3.23
• LOG S: -4.71
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4