9-(4-aminopyridine-2-carbonyl)-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 757328
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(N)ccn1)CC2)Cc1ccccc1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c23-18-7-11-24-19(14-18)21(28)25-12-9-22(10-13-25)8-6-20(27)26(16-22)15-17-4-2-1-3-5-17/h1-5,7,11,14H,6,8-10,12-13,15-16H2,(H2,23,24)
• InChIKey: UVLJZBPQCRXGSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-aminopyridine-2-carbonyl)-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(4-aminopyridine-2-carbonyl)-2-benzyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(4-aminopyridin-2-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): 1.1258044
• LogD (pH = 7.4): 1.2181805
• Log P: 1.2195066
• Molar Refractivity: 108.876 cm^3
• Polarizability: 41.164158 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: 1.24
• LOG S: -3.02
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3