1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 593898
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: c12c(c(C(=O)N3CCC(C(=O)O)(CC3)O)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cc(nc2c1c(C)no2)C1CC1
• InChI: InChI=1S/C17H19N3O5/c1-9-13-11(8-12(10-2-3-10)18-14(13)25-19-9)15(21)20-6-4-17(24,5-7-20)16(22)23/h8,10,24H,2-7H2,1H3,(H,22,23)
• InChIKey: GHHFQIRWNNKBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-[(6-cyclopropyl-3-methylisoxazolo[5,4-b]pyridin-4-yl)carbonyl]-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6496947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9763956
• LogD (pH = 7.4): -3.453936
• Log P: -0.12882224
• Molar Refractivity: 86.9261 cm^3
• Polarizability: 33.180466 Å^3
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.99
• LOG S: -2.18
• Polar Surface Area: 116.76 Å^2
• Rotatable Bonds: 3