7-[(5-methoxy-1H-indazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 414859
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1n[nH]c3c1cc(cc3)OC)CC2
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C16H18N4O3/c1-23-10-2-3-12-11(6-10)13(19-18-12)8-20-5-4-16(9-20)7-14(21)17-15(16)22/h2-3,6H,4-5,7-9H2,1H3,(H,18,19)(H,17,21,22)
• InChIKey: PFCDKWYZNVUPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(5-methoxy-1H-indazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[(5-methoxy-1H-indazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(5-methoxy-1H-indazol-3-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.120289
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.681313
• LogD (pH = 7.4): -0.91101444
• Log P: -0.08459822
• Molar Refractivity: 83.6955 cm^3
• Polarizability: 33.241978 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.62
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3