8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 767725
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C17H24N4O2/c1-11-2-3-13-12(8-11)15(20-19-13)16(23)21-6-4-17(5-7-21)9-14(22)18-10-17/h11H,2-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: ZCMLVGYBPFYTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3248093
• LogD (pH = 7.4): 0.32485178
• Log P: 0.32491124
• Molar Refractivity: 87.7661 cm^3
• Polarizability: 32.818813 Å^3
• Polar Surface Area: 78.09 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: -0.57
• LOG S: -2.33
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 1