7-[(3-methylphenyl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 360743
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(ccc4)C)CCC3)CC2)[nH]nc2c1CCCC2
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H32N4O/c1-18-6-4-7-19(14-18)15-27-12-5-10-24(16-27)11-13-28(17-24)23(29)22-20-8-2-3-9-21(20)25-26-22/h4,6-7,14H,2-3,5,8-13,15-17H2,1H3,(H,25,26)
• InChIKey: FQXYFSUBYSVQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3-methylbenzyl)-2-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.335902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37941563
• LogD (pH = 7.4): 1.9461771
• Log P: 3.6072702
• Molar Refractivity: 117.9885 cm^3
• Polarizability: 44.456787 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -5.36
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3