8-(2-hydroxypyridine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 428022
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1)c1c(nccc1)O
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C22H26N4O3/c27-19-7-10-22(15-25(19)14-8-17-5-1-2-11-23-17)9-4-13-26(16-22)21(29)18-6-3-12-24-20(18)28/h1-3,5-6,11-12H,4,7-10,13-16H2,(H,24,28)
• InChIKey: POQLDUYKIBSYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-hydroxypyridine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-hydroxypyridine-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-hydroxypyridin-3-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0175705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8161894
• LogD (pH = 7.4): 1.8585776
• Log P: 1.8601941
• Molar Refractivity: 108.7083 cm^3
• Polarizability: 41.594765 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -1.8
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4