8-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 737014
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCC3(OC(=O)OC3)CC2)ccc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N3O3/c1-14-10-15(2)22(20-14)17-5-3-4-16(11-17)12-21-8-6-19(7-9-21)13-24-18(23)25-19/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: PDLTWZFKVJDRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38810334
• LogD (pH = 7.4): 1.3695079
• Log P: 2.4621124
• Molar Refractivity: 95.1236 cm^3
• Polarizability: 37.183952 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -2.65
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3