8-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 600025
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCC(C)C)CCC2)cc(=O)n(cc1)C
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2ccn(c(=O)c2)C)CCC1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)6-12-23-14-21(9-5-18(23)25)8-4-10-24(15-21)20(27)17-7-11-22(3)19(26)13-17/h7,11,13,16H,4-6,8-10,12,14-15H2,1-3H3
• InChIKey: MPUDXWUEKFSRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1-methyl-2-oxopyridine-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methylbutyl)-8-[(1-methyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.96736807
• LogD (pH = 7.4): 0.9673702
• Log P: 0.9673703
• Molar Refractivity: 105.9871 cm^3
• Polarizability: 40.373936 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.14
• LOG S: -2.9
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 4