2-[4-(1H-imidazol-1-yl)benzoyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 387938
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C26H30N4O2/c1-32-24-5-2-4-21(16-24)17-28-13-3-10-26(18-28)11-14-29(19-26)25(31)22-6-8-23(9-7-22)30-15-12-27-20-30/h2,4-9,12,15-16,20H,3,10-11,13-14,17-19H2,1H3
• InChIKey: OHTRRWPVXDDVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-imidazol-1-yl)benzoyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[4-(imidazol-1-yl)benzoyl]-7-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 2-[4-(1H-imidazol-1-yl)benzoyl]-7-(3-methoxybenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2463735
• LogD (pH = 7.4): 1.9344313
• Log P: 3.1489868
• Molar Refractivity: 136.7356 cm^3
• Polarizability: 49.008152 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -4.35
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4