1-methyl-2-oxo-8-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 315849
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H24N4O3/c1-22-18(25)13-17(19(26)27)20(22)7-11-23(12-8-20)14-15-3-5-16(6-4-15)24-10-2-9-21-24/h2-6,9-10,17H,7-8,11-14H2,1H3,(H,26,27)
• InChIKey: MVHAVQOJSHGODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-8-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-2-oxo-8-{[4-(pyrazol-1-yl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-2-oxo-8-[4-(1H-pyrazol-1-yl)benzyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9313793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9522111
• LogD (pH = 7.4): -1.9598476
• Log P: -1.9461511
• Molar Refractivity: 101.5555 cm^3
• Polarizability: 39.451984 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.93
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4