2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile

• ChemBase ID: 731535
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: N1(C(=O)C(CC2(C1)CCN(c1nccc(C#N)c1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c25-16-18-8-11-26-22(14-18)27-12-9-24(10-13-27)15-21(19-4-2-1-3-5-19)23(29)28(17-24)20-6-7-20/h1-5,8,11,14,20-21H,6-7,9-10,12-13,15,17H2
• InChIKey: WSGQQSMQSYXIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• Synonyms: 2-(2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3408756
• LogD (pH = 7.4): 3.3410666
• Log P: 3.341069
• Molar Refractivity: 113.4076 cm^3
• Polarizability: 43.115185 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -4.69
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 3