(3S,4R)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 700781
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: N1(c2c3c(onc3C)ncn2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H15N5O3/c1-9-13-14(18-8-19-15(13)24-20-9)21-6-11(12(7-21)16(22)23)10-3-2-4-17-5-10/h2-5,8,11-12H,6-7H2,1H3,(H,22,23)/t11-,12+/m0/s1
• InChIKey: YRKUGKKTTUIBMI-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.208793
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.6073719
• LogD (pH = 7.4): -2.2597256
• Log P: -0.301064
• Molar Refractivity: 85.8148 cm^3
• Polarizability: 32.04042 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.28
• LOG S: -0.95
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 3