2-amino-8-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 755254
• Molecular Formular: C18H20N6O3
• Molecular Mass: 368.3898
• Monoisotopic Mass: 368.15968853
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N1CCC2(N=C(NC2=O)N)CC1
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)N1CCC2(CC1)N=C(NC2=O)N
• InChI: InChI=1S/C18H20N6O3/c19-17-20-16(26)18(21-17)6-8-24(9-7-18)15(25)14-10-12(22-23-14)11-27-13-4-2-1-3-5-13/h1-5,10H,6-9,11H2,(H,22,23)(H3,19,20,21,26)
• InChIKey: LZOPCMLKZAORLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-8-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083526
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.115577474
• LogD (pH = 7.4): 0.12738766
• Log P: 0.13246706
• Molar Refractivity: 97.9266 cm^3
• Polarizability: 36.668415 Å^3
• Polar Surface Area: 125.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.8
• LOG S: -2.51
• Polar Surface Area: 125.7 Å^2
• Rotatable Bonds: 4