2-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 567057
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCc4ccccc4)CCC3)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-17-8-9-19(20(27)24-17)21(28)26-15-12-23(16-26)11-5-13-25(22(23)29)14-10-18-6-3-2-4-7-18/h2-4,6-9H,5,10-16H2,1H3,(H,24,27)
• InChIKey: IHOOCSGTHUJZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4116278
• LogD (pH = 7.4): 1.4114593
• Log P: 1.4116306
• Molar Refractivity: 113.5348 cm^3
• Polarizability: 42.594128 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.38
• LOG S: -3.25
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4