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

• ChemBase ID: 575015
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)/C=C/c1nc[nH]c1
• InChI: InChI=1S/C22H28N4O/c27-21(8-7-20-15-23-18-24-20)26-14-11-22(17-26)10-4-12-25(16-22)13-9-19-5-2-1-3-6-19/h1-3,5-8,15,18H,4,9-14,16-17H2,(H,23,24)/b8-7+
• InChIKey: ZZNOMFZSBSVWLM-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4266944
• LogD (pH = 7.4): 0.5710707
• Log P: 2.4526036
• Molar Refractivity: 109.3324 cm^3
• Polarizability: 41.720676 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -4.26
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5