1-{2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-phenylpropan-1-one

• ChemBase ID: 586986
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(cn(nc1)CC)CN1CC2(CN(C(=O)CCc3ccccc3)CCC2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(C1)CCCN(C2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-2-27-17-21(15-24-27)16-25-14-12-23(18-25)11-6-13-26(19-23)22(28)10-9-20-7-4-3-5-8-20/h3-5,7-8,15,17H,2,6,9-14,16,18-19H2,1H3
• InChIKey: OEALEJFYBSJTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-phenylpropan-1-one
• IUPAC Traditional name: 1-{2-[(1-ethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-3-phenylpropan-1-one
• Synonyms: 2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-7-(3-phenylpropanoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.038522165
• LogD (pH = 7.4): 1.8104937
• Log P: 2.7528958
• Molar Refractivity: 124.6284 cm^3
• Polarizability: 43.712288 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -4.35
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6