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

• ChemBase ID: 492529
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)/C=C/c2nc[nH]c2)CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)/C=C/c1nc[nH]c1
• InChI: InChI=1S/C22H28N4O2/c1-28-20-5-2-4-18(12-20)14-25-10-3-8-22(15-25)9-11-26(16-22)21(27)7-6-19-13-23-17-24-19/h2,4-7,12-13,17H,3,8-11,14-16H2,1H3,(H,23,24)/b7-6+
• InChIKey: MLEXAJKTJCPWLJ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4994804
• LogD (pH = 7.4): 0.7830063
• Log P: 2.0062711
• Molar Refractivity: 111.0406 cm^3
• Polarizability: 42.462036 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.56
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4