(3S,4S)-4-cyclopropyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 831559
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: Cc1noc(c1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-8-4-10(18-14-8)5-15-6-11(9-2-3-9)12(7-15)13(16)17/h4,9,11-12H,2-3,5-7H2,1H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: YVUIFEQCYSAXKU-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(3-methyl-5-isoxazolyl)methyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4972959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9843774
• LogD (pH = 7.4): -1.9874299
• Log P: -1.9821256
• Molar Refractivity: 65.9576 cm^3
• Polarizability: 25.27557 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -3.6
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4