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

• ChemBase ID: 643792
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1oc(cc1)CCC)C(=O)O
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H23NO3/c1-2-3-12-6-7-13(20-12)8-17-9-14(11-4-5-11)15(10-17)16(18)19/h6-7,11,14-15H,2-5,8-10H2,1H3,(H,18,19)/t14-,15+/m0/s1
• InChIKey: ITJVQZRJRTYXMM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6601853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1760817
• LogD (pH = 7.4): -0.17325807
• Log P: -0.17196658
• Molar Refractivity: 76.7122 cm^3
• Polarizability: 29.80054 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -5.81
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6