7-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 683543
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1ccc(cc1)OCCCn1cncc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1ccc(cc1)OCCCn1ccnc1
• InChI: InChI=1S/C20H24N4O3/c25-18-12-20(19(26)22-18)6-9-24(14-20)13-16-2-4-17(5-3-16)27-11-1-8-23-10-7-21-15-23/h2-5,7,10,15H,1,6,8-9,11-14H2,(H,22,25,26)
• InChIKey: SFMLLIIIQNITHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2376025
• LogD (pH = 7.4): -1.3003305
• Log P: 0.2475276
• Molar Refractivity: 101.0085 cm^3
• Polarizability: 38.95105 Å^3
• Polar Surface Area: 76.46 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: 0.81
• LOG S: -3.3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7