8-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 790849
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)c1c3c(onc3C)nc(c1)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H21N5O4/c1-4-23-17(26)20-16(25)18(23)5-7-22(8-6-18)15(24)12-9-10(2)19-14-13(12)11(3)21-27-14/h9H,4-8H2,1-3H3,(H,20,25,26)
• InChIKey: PKBOIVLSGIQWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(3,6-dimethylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73776764
• LogD (pH = 7.4): -0.7381403
• Log P: -0.73776114
• Molar Refractivity: 95.8724 cm^3
• Polarizability: 36.28792 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.4
• LOG S: -2.88
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 2