8-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 454672
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C1(=O)OC2(CCN(Cc3c(OCCn4cncc4)cccc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccccc1OCCn1ccnc1
• InChI: InChI=1S/C20H26N4O3/c25-19-22-15-20(27-19)6-3-9-23(10-7-20)14-17-4-1-2-5-18(17)26-13-12-24-11-8-21-16-24/h1-2,4-5,8,11,16H,3,6-7,9-10,12-15H2,(H,22,25)
• InChIKey: FSZCDPZUPDZKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9595139
• LogD (pH = 7.4): 0.21592352
• Log P: 1.5828202
• Molar Refractivity: 102.0188 cm^3
• Polarizability: 39.566746 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -2.29
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6