(3S,4R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 677245
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)Cc1nonc1C
• InChI: InChI=1S/C15H16N4O4/c1-9-13(18-23-17-9)6-14(20)19-7-11(12(8-19)15(21)22)10-2-4-16-5-3-10/h2-5,11-12H,6-8H2,1H3,(H,21,22)/t11-,12+/m0/s1
• InChIKey: RKQMQBXMVDXZOW-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.001513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9595225
• LogD (pH = 7.4): -3.5769863
• Log P: -1.6647077
• Molar Refractivity: 79.6079 cm^3
• Polarizability: 29.924007 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.57
• LOG S: -1.03
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 4