2-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl]benzonitrile

• ChemBase ID: 518281
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)c1c(C#N)cccc1
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccccc2C#N)CCC1=O
• InChI: InChI=1S/C20H25N3O3/c21-14-16-4-1-2-5-17(16)19(26)22-11-8-20(9-12-22)7-6-18(25)23(15-20)10-3-13-24/h1-2,4-5,24H,3,6-13,15H2
• InChIKey: BGQDCQSPDNNSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.88
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: -0.57

JChem

• Molar Refractivity: 98.9712 cm^3
• Polarizability: 37.481133 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.932523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38173515
• LogD (pH = 7.4): 0.3817355
• Log P: 0.3817355