7-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 530043
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C14H17N5O3/c1-8-10-11(16-9(2)17-12(10)22-18-8)19-5-3-4-14(7-19)6-15-13(20)21-14/h3-7H2,1-2H3,(H,15,20)
• InChIKey: BQMVEMQZSHOBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.513426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2496223
• LogD (pH = 7.4): 1.2497078
• Log P: 1.249712
• Molar Refractivity: 78.5516 cm^3
• Polarizability: 29.484758 Å^3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.49
• LOG S: -3.3
• Polar Surface Area: 93.38 Å^2
• Rotatable Bonds: 1