3-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}benzonitrile

• ChemBase ID: 818582
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(C#N)ccc1)CC2)C1CC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H23N3O2/c21-13-15-2-1-3-16(12-15)19(25)22-10-8-20(9-11-22)7-6-18(24)23(14-20)17-4-5-17/h1-3,12,17H,4-11,14H2
• InChIKey: FYPZNSMFTFOKCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4774419
• LogD (pH = 7.4): 1.4774423
• Log P: 1.4774423
• Molar Refractivity: 95.0247 cm^3
• Polarizability: 36.11731 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.62
• LOG S: -2.46
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2