(3S,4R)-1-(1-acetylpiperidin-4-yl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 762966
• Molecular Formular: C18H23FN2O3
• Molecular Mass: 334.3852232
• Monoisotopic Mass: 334.16927083
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(C(=O)C)CC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H23FN2O3/c1-12(22)20-7-5-15(6-8-20)21-10-16(17(11-21)18(23)24)13-3-2-4-14(19)9-13/h2-4,9,15-17H,5-8,10-11H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: QHVYBZAPCZQUED-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1-acetylpiperidin-4-yl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1-acetylpiperidin-4-yl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(1-acetylpiperidin-4-yl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3617373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8627285
• LogD (pH = 7.4): -1.8641651
• Log P: -1.8610556
• Molar Refractivity: 88.1203 cm^3
• Polarizability: 33.91952 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.01
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3