8-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 768600
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C19H22N4O4/c1-26-16-6-3-2-5-15(16)23-12-14(11-21-23)17(24)22-9-4-7-19(8-10-22)13-20-18(25)27-19/h2-3,5-6,11-12H,4,7-10,13H2,1H3,(H,20,25)
• InChIKey: XWSHWCVNWXHBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.663905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1183023
• LogD (pH = 7.4): 1.1183053
• Log P: 1.1183075
• Molar Refractivity: 98.7691 cm^3
• Polarizability: 37.97975 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -3.19
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3