2-(propan-2-yl)-9-[4-(1H-pyrazol-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 431148
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(c3n[nH]cc3)cc1)CC2)C(C)C
• Canonical SMILES: CC(N1CC2(CCN(CC2)C(=O)c2ccc(cc2)c2n[nH]cc2)CCC1=O)C
• InChI: InChI=1S/C22H28N4O2/c1-16(2)26-15-22(9-7-20(26)27)10-13-25(14-11-22)21(28)18-5-3-17(4-6-18)19-8-12-23-24-19/h3-6,8,12,16H,7,9-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: QYDLAIMMFRKTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-9-[4-(1H-pyrazol-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-isopropyl-9-[4-(1H-pyrazol-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-isopropyl-9-[4-(1H-pyrazol-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2662754
• LogD (pH = 7.4): 2.2664223
• Log P: 2.2664242
• Molar Refractivity: 109.7109 cm^3
• Polarizability: 42.765533 Å^3
• Polar Surface Area: 69.3 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: 1.41
• LOG S: -3.18
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3