(3S,4R)-4-(3-fluorophenyl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 730711
• Molecular Formular: C21H25FN2O3
• Molecular Mass: 372.4332032
• Monoisotopic Mass: 372.18492089
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(Cc2occc2)CC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H25FN2O3/c22-16-4-1-3-15(11-16)19-13-24(14-20(19)21(25)26)17-6-8-23(9-7-17)12-18-5-2-10-27-18/h1-5,10-11,17,19-20H,6-9,12-14H2,(H,25,26)/t19-,20+/m0/s1
• InChIKey: FLGHVIXZKVSIAE-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-[1-(2-furylmethyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.357615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.47988
• LogD (pH = 7.4): -0.3745374
• Log P: -0.32661644
• Molar Refractivity: 100.8526 cm^3
• Polarizability: 38.821598 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.8
• LOG S: -6.38
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5