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

• ChemBase ID: 338985
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1oc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H21NO3/c1-2-11-5-6-12(19-11)7-16-8-13(10-3-4-10)14(9-16)15(17)18/h5-6,10,13-14H,2-4,7-9H2,1H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: DQIVRMKEDRTCFQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6613386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6206663
• LogD (pH = 7.4): -0.6178182
• Log P: -0.6165337
• Molar Refractivity: 72.1112 cm^3
• Polarizability: 27.963839 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -5.26
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5