8-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 819594
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: C(=O)(N1CCC2(OC(=O)NC2)CCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C18H20N4O3/c23-16(14-4-2-13(3-5-14)15-6-9-20-21-15)22-10-1-7-18(8-11-22)12-19-17(24)25-18/h2-6,9H,1,7-8,10-12H2,(H,19,24)(H,20,21)
• InChIKey: LWLQJGHGNKOTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.936552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5272712
• LogD (pH = 7.4): 1.527417
• Log P: 1.5274199
• Molar Refractivity: 92.3958 cm^3
• Polarizability: 36.09739 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.31
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2