2-[3-(1H-imidazol-1-yl)propyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 675479
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: C1(=O)C2(CN(CC2)CCCn2cncc2)CCCN1C1CCOCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CCCn1cncc1)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c24-18-19(5-1-10-23(18)17-3-13-25-14-4-17)6-11-21(15-19)8-2-9-22-12-7-20-16-22/h7,12,16-17H,1-6,8-11,13-15H2
• InChIKey: XXXATYQRIRJFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.8477695
• LogD (pH = 7.4): -2.6548166
• Log P: 0.070151255
• Molar Refractivity: 97.8824 cm^3
• Polarizability: 37.774876 Å^3
• Polar Surface Area: 50.6 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: 0.3
• LOG S: -3.29
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5