3-hexyl-8-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 389539
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C19H26N6O3/c1-2-3-4-5-10-24-14-19(28-18(24)27)7-12-23(13-8-19)16(26)15-21-17-20-9-6-11-25(17)22-15/h6,9,11H,2-5,7-8,10,12-14H2,1H3
• InChIKey: XBTNUEKYVYOCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-8-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-hexyl-8-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-hexyl-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0271518
• LogD (pH = 7.4): 2.0271518
• Log P: 2.0271518
• Molar Refractivity: 114.4797 cm^3
• Polarizability: 38.832687 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.63
• LOG S: -3.41
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6