5-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 409744
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C21H28N4O2/c1-16(2)7-11-24-14-21(9-6-19(24)26)8-3-10-25(15-21)20(27)17-4-5-18(12-22)23-13-17/h4-5,13,16H,3,6-11,14-15H2,1-2H3
• InChIKey: ZNFAPYSRSVTSPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9468805
• LogD (pH = 7.4): 1.9468812
• Log P: 1.9468813
• Molar Refractivity: 103.5528 cm^3
• Polarizability: 39.642845 Å^3
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -3.47
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 4