2-(1-benzyl-1H-pyrazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 741483
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-11-24-12-6-9-22(21(24)28)10-13-25(17-22)20(27)19-14-23-26(16-19)15-18-7-4-3-5-8-18/h3-5,7-8,14,16H,2,6,9-13,15,17H2,1H3
• InChIKey: HQLWSTZUGLOCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-1H-pyrazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1-benzylpyrazole-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2547987
• LogD (pH = 7.4): 2.2548106
• Log P: 2.2548108
• Molar Refractivity: 120.3313 cm^3
• Polarizability: 41.339943 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -3.3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5