1-methyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase ID: 571092
• Molecular Formular: C22H32N4
• Molecular Mass: 352.51628
• Monoisotopic Mass: 352.26269704
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(CC2)CCCn1c(ncc1)C
• Canonical SMILES: CN1CC(CC21CCN(CC2)CCCn1ccnc1C)c1ccccc1
• InChI: InChI=1S/C22H32N4/c1-19-23-11-16-26(19)13-6-12-25-14-9-22(10-15-25)17-21(18-24(22)2)20-7-4-3-5-8-20/h3-5,7-8,11,16,21H,6,9-10,12-15,17-18H2,1-2H3
• InChIKey: YASLDDFKRWNICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-methyl-8-[3-(2-methylimidazol-1-yl)propyl]-3-phenyl-1,8-diazaspiro[4.5]decane
• Synonyms: 1-methyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-phenyl-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.4381704
• LogD (pH = 7.4): -1.5620533
• Log P: 2.1352699
• Molar Refractivity: 108.683 cm^3
• Polarizability: 42.07102 Å^3
• Polar Surface Area: 24.3 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: 2.9
• LOG S: -3.24
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5