9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 729063
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncccc3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C21H24N4O3/c26-18-5-4-16(13-23-18)20(28)24-11-8-21(9-12-24)7-6-19(27)25(15-21)14-17-3-1-2-10-22-17/h1-5,10,13H,6-9,11-12,14-15H2,(H,23,26)
• InChIKey: MTGSTLZYBXCIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-oxo-1,6-dihydropyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-oxo-1H-pyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4525494
• LogD (pH = 7.4): -0.4353363
• Log P: -0.4348588
• Molar Refractivity: 104.7557 cm^3
• Polarizability: 39.86957 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.12
• LOG S: -1.03
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3