3-(2-ethylbutyl)-8-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 456225
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC2(OC(=O)N(C2)CC(CC)CC)CC1
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1cn2c(n1)nccc2)CC
• InChI: InChI=1S/C20H27N5O3/c1-3-15(4-2)12-25-14-20(28-19(25)27)6-10-23(11-7-20)17(26)16-13-24-9-5-8-21-18(24)22-16/h5,8-9,13,15H,3-4,6-7,10-12,14H2,1-2H3
• InChIKey: NBMURGHXFZUYEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2498016
• LogD (pH = 7.4): 1.2498134
• Log P: 1.2498136
• Molar Refractivity: 105.5021 cm^3
• Polarizability: 39.682228 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -3.5
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5