3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 440693
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: c1(n(ccn1)CCC)CN1CCC2(CC1)CCNCC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C16H28N4/c1-2-10-20-13-9-18-15(20)14-19-11-5-16(6-12-19)3-7-17-8-4-16/h9,13,17H,2-8,10-12,14H2,1H3
• InChIKey: SPWWWCPFQIPIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-[(1-propylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.271919
• LogD (pH = 7.4): -2.0394714
• Log P: 1.2698336
• Molar Refractivity: 83.4477 cm^3
• Polarizability: 32.60502 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -1.75
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4