2-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide

• ChemBase ID: 419140
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)N)ccn1)CCC2)Cc1ccccc1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c23-21(28)18-8-11-24-19(13-18)25-12-4-9-22(15-25)10-7-20(27)26(16-22)14-17-5-2-1-3-6-17/h1-3,5-6,8,11,13H,4,7,9-10,12,14-16H2,(H2,23,28)
• InChIKey: XTMAURASCCITHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{8-benzyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• Synonyms: 2-(8-benzyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0070324
• LogD (pH = 7.4): 2.0727289
• Log P: 2.073639
• Molar Refractivity: 109.3423 cm^3
• Polarizability: 41.161892 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.63
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4