(2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one

• ChemBase ID: 427639
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C23H30N4O/c1-25-17-21(16-24-25)8-9-22(28)27-15-12-23(19-27)11-5-13-26(18-23)14-10-20-6-3-2-4-7-20/h2-4,6-9,16-17H,5,10-15,18-19H2,1H3/b9-8+
• InChIKey: CKSACKLLTUWYKZ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-1H-pyrazol-4-yl)-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(1-methylpyrazol-4-yl)-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]prop-2-en-1-one
• Synonyms: 2-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.54781145
• LogD (pH = 7.4): 0.9030085
• Log P: 2.7652724
• Molar Refractivity: 125.7281 cm^3
• Polarizability: 43.47394 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -4.63
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5