8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 828552
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C1(=O)OC2(CCN(Cc3cc(Cn4nccc4)ccc3)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H21N3O3/c22-17-23-14-18(24-17)5-9-20(10-6-18)12-15-3-1-4-16(11-15)13-21-8-2-7-19-21/h1-4,7-8,11H,5-6,9-10,12-14H2
• InChIKey: GSLNLJJCKZCZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6836459
• LogD (pH = 7.4): 1.0664834
• Log P: 2.1976957
• Molar Refractivity: 100.5367 cm^3
• Polarizability: 34.753716 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -1.48
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4