(3S,4S)-4-cyclopropyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 568346
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1oc(c2n[nH]cc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C16H19N3O3/c20-16(21)13-9-19(8-12(13)10-1-2-10)7-11-3-4-15(22-11)14-5-6-17-18-14/h3-6,10,12-13H,1-2,7-9H2,(H,17,18)(H,20,21)/t12-,13+/m0/s1
• InChIKey: LZPWMVBTNWZNPS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7154589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0863858
• LogD (pH = 7.4): -1.0822229
• Log P: -1.081341
• Molar Refractivity: 80.7666 cm^3
• Polarizability: 32.1191 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -4.82
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 5