7-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 854584
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1c(c(OC)ccc1)OCCn1cncc1)CC2
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C20H24N4O4/c1-27-16-4-2-3-15(18(16)28-10-9-23-8-6-21-14-23)12-24-7-5-20(13-24)11-17(25)22-19(20)26/h2-4,6,8,14H,5,7,9-13H2,1H3,(H,22,25,26)
• InChIKey: JAKFIPOVTJKILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.14447
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1544466
• LogD (pH = 7.4): -0.9762268
• Log P: 0.16531383
• Molar Refractivity: 102.6063 cm^3
• Polarizability: 39.651672 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.3
• LOG S: -2.63
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7