7-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 678389
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-15-17(18(25)24(22(15)3)16-8-5-4-6-9-16)12-23-11-7-10-20(14-23)13-21(2)19(26)27-20/h4-6,8-9H,7,10-14H2,1-3H3
• InChIKey: DIJPFQLHMOCCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9439798
• LogD (pH = 7.4): 0.724
• Log P: 1.125136
• Molar Refractivity: 103.3211 cm^3
• Polarizability: 39.45172 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.06
• LOG S: -2.81
• Polar Surface Area: 59.71 Å^2
• Rotatable Bonds: 3