3-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 328357
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(C(=O)N2CCC3(CC2)CCNCC3)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H24N4O2/c23-17(16-2-1-15(24-16)13-21-12-9-20-14-21)22-10-5-18(6-11-22)3-7-19-8-4-18/h1-2,9,12,14,19H,3-8,10-11,13H2
• InChIKey: CKMPENDFMGVGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3784661
• LogD (pH = 7.4): -2.4406834
• Log P: 0.3786533
• Molar Refractivity: 92.0582 cm^3
• Polarizability: 34.859673 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -3.13
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 3