8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 656660
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C21H21N5O2/c27-18-16(15-5-2-1-3-6-15)13-21(24-18)7-11-25(12-8-21)19(28)17-14-26-10-4-9-22-20(26)23-17/h1-6,9-10,14,16H,7-8,11-13H2,(H,24,27)
• InChIKey: UCRLXECLEFLUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34871203
• LogD (pH = 7.4): 0.34872365
• Log P: 0.34872398
• Molar Refractivity: 105.5694 cm^3
• Polarizability: 39.33917 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.46
• LOG S: -2.85
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 2