2-(3-methoxypropyl)-9-(1-methyl-1H-imidazole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 517918
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCOC)CC2)n(ccn1)C
• Canonical SMILES: COCCCN1CC2(CCC1=O)CCN(CC2)C(=O)c1nccn1C
• InChI: InChI=1S/C18H28N4O3/c1-20-12-8-19-16(20)17(24)21-10-6-18(7-11-21)5-4-15(23)22(14-18)9-3-13-25-2/h8,12H,3-7,9-11,13-14H2,1-2H3
• InChIKey: HVHIELMALTZUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-9-(1-methyl-1H-imidazole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-9-(1-methylimidazole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-methoxypropyl)-9-[(1-methyl-1H-imidazol-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35012904
• LogD (pH = 7.4): -0.348504
• Log P: -0.34848326
• Molar Refractivity: 95.3295 cm^3
• Polarizability: 36.17706 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.36
• LOG S: -2.74
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5