2-ethyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 420577
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(CCCn1c(ncc1)C)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)CCCn2ccnc2C)CCC1=O
• InChI: InChI=1S/C18H30N4O/c1-3-21-15-18(8-6-17(21)23)7-4-10-20(14-18)11-5-12-22-13-9-19-16(22)2/h9,13H,3-8,10-12,14-15H2,1-2H3
• InChIKey: QWRWAEPNKQEJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.5329726
• LogD (pH = 7.4): -1.469569
• Log P: 0.6773796
• Molar Refractivity: 92.9914 cm^3
• Polarizability: 35.884262 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.36
• LOG S: -2.68
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5