9-(6-aminopyridine-3-carbonyl)-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 490125
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(cc1)N)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C22H26N4O2/c23-19-7-6-18(14-24-19)21(28)25-12-10-22(11-13-25)9-8-20(27)26(16-22)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H2,23,24)
• InChIKey: DJMHOZVORZOYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-aminopyridine-3-carbonyl)-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-aminopyridine-3-carbonyl)-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(6-aminopyridin-3-yl)carbonyl]-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2432255
• LogD (pH = 7.4): 1.4251707
• Log P: 1.4281138
• Molar Refractivity: 109.5615 cm^3
• Polarizability: 41.162518 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -3.27
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3