8-(3-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 724035
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: C(=O)(c1ncccc1O)N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H25N5O3/c1-15-10-24-16(11-23-15)12-26-14-21(7-5-18(26)28)6-3-9-25(13-21)20(29)19-17(27)4-2-8-22-19/h2,4,8,10-11,27H,3,5-7,9,12-14H2,1H3
• InChIKey: QFQQPYHSDVDPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(3-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(3-hydroxypyridin-2-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.522892
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3241997
• LogD (pH = 7.4): 0.091561705
• Log P: 0.32827196
• Molar Refractivity: 105.758 cm^3
• Polarizability: 40.650627 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.15
• LOG S: -3.52
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3