3,3-dimethyl-1-(7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butan-1-one

• ChemBase ID: 612755
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(C(=O)CC(C)(C)C)CC2(CN(Cc3cn(nc3)CC=C)CCC2)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H34N4O/c1-5-9-25-15-18(13-22-25)14-23-10-6-7-21(16-23)8-11-24(17-21)19(26)12-20(2,3)4/h5,13,15H,1,6-12,14,16-17H2,2-4H3
• InChIKey: TTYWKVXDLHJNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(7-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butan-1-one
• IUPAC Traditional name: 3,3-dimethyl-1-(7-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)butan-1-one
• Synonyms: 7-[(1-allyl-1H-pyrazol-4-yl)methyl]-2-(3,3-dimethylbutanoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0016829886
• LogD (pH = 7.4): 1.7713764
• Log P: 2.5805998
• Molar Refractivity: 117.9712 cm^3
• Polarizability: 41.319294 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: 2.45
• LOG S: -3.91
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6