7-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 452236
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C1(=O)OC2(CN(Cc3c(OCCCn4cncc4)cccc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C20H26N4O3/c25-19-22-14-20(27-19)7-3-9-24(15-20)13-17-5-1-2-6-18(17)26-12-4-10-23-11-8-21-16-23/h1-2,5-6,8,11,16H,3-4,7,9-10,12-15H2,(H,22,25)
• InChIKey: GWDSRMRTYOHNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.961037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3451618
• LogD (pH = 7.4): 0.87323797
• Log P: 1.5828202
• Molar Refractivity: 102.0188 cm^3
• Polarizability: 39.566967 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -2.4
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7