7-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 412466
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H22N4O/c1-12-3-4-14-13(9-12)15(20-19-14)16(22)21-8-2-5-17(11-21)6-7-18-10-17/h3-4,9,18H,2,5-8,10-11H2,1H3,(H,19,20)
• InChIKey: YPALVJXTDVONGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(5-methyl-1H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-[(5-methyl-1H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.299454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.581318
• LogD (pH = 7.4): -1.4255949
• Log P: 0.7068388
• Molar Refractivity: 87.101 cm^3
• Polarizability: 34.054512 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -1.94
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1