4-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]benzonitrile

• ChemBase ID: 335952
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)c2ccc(C#N)cc2)CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCC(C)C
• InChI: InChI=1S/C22H29N3O2/c1-17(2)9-13-24-15-22(11-8-20(24)26)10-3-12-25(16-22)21(27)19-6-4-18(14-23)5-7-19/h4-7,17H,3,8-13,15-16H2,1-2H3
• InChIKey: MKJHRTXVITUTQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carbonyl]benzonitrile
• Synonyms: 4-{[8-(3-methylbutyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7787027
• LogD (pH = 7.4): 2.7787035
• Log P: 2.7787035
• Molar Refractivity: 106.0817 cm^3
• Polarizability: 40.522415 Å^3
• Polar Surface Area: 64.41 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: 2.36
• LOG S: -4.16
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 4