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

• ChemBase ID: 472938
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(C#N)cccc1)CC2)CC1OCCC1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C22H27N3O3/c23-14-17-4-1-2-6-19(17)21(27)24-11-9-22(10-12-24)8-7-20(26)25(16-22)15-18-5-3-13-28-18/h1-2,4,6,18H,3,5,7-13,15-16H2
• InChIKey: LHWVRVLPISUBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4304665
• LogD (pH = 7.4): 1.4304668
• Log P: 1.4304668
• Molar Refractivity: 106.0682 cm^3
• Polarizability: 40.5044 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.15
• LOG S: -3.43
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 3