8-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 745774
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(C(=O)CCn1c(ncc1)C)CC2
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C21H26N4O2/c1-16-22-10-14-24(16)11-7-19(26)25-12-8-21(9-13-25)15-18(20(27)23-21)17-5-3-2-4-6-17/h2-6,10,14,18H,7-9,11-13,15H2,1H3,(H,23,27)
• InChIKey: XOBPBODBXDGTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5979616
• LogD (pH = 7.4): 0.170794
• Log P: 0.4145085
• Molar Refractivity: 103.0298 cm^3
• Polarizability: 39.718006 Å^3
• Polar Surface Area: 67.23 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: 0.19
• LOG S: -3.34
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4