7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 539430
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C16H20N4O3/c1-19-13(10-4-2-3-5-11(10)18-19)14(22)20-7-6-16(9-20)8-12(21)17-15(16)23/h2-9H2,1H3,(H,17,21,23)
• InChIKey: GXHFVCXQJSDDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18501385
• LogD (pH = 7.4): -0.18576513
• Log P: -0.18492836
• Molar Refractivity: 93.9078 cm^3
• Polarizability: 31.033323 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: -2.38
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 1