9-(2-hydroxypyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 502259
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)c1cccnc1O
• InChI: InChI=1S/C21H24N4O3/c26-18-6-7-21(15-25(18)14-16-4-1-2-10-22-16)8-12-24(13-9-21)20(28)17-5-3-11-23-19(17)27/h1-5,10-11H,6-9,12-15H2,(H,23,27)
• InChIKey: GACGIAQFVGUGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-hydroxypyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-hydroxypyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-hydroxypyridin-3-yl)carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.01802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4495559
• LogD (pH = 7.4): 1.4660155
• Log P: 1.467274
• Molar Refractivity: 104.1629 cm^3
• Polarizability: 39.756638 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.01
• LOG S: -1.12
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3