(3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 353807
• Molecular Formular: C18H23FN2O4
• Molecular Mass: 350.3846232
• Monoisotopic Mass: 350.16418545
• SMILES: N1(C(=O)C2(CCN(CC2)C)O)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O4/c1-20-8-6-18(25,7-9-20)17(24)21-10-14(15(11-21)16(22)23)12-2-4-13(19)5-3-12/h2-5,14-15,25H,6-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: ZSYYRMXROBHBTF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9090602
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4495595
• LogD (pH = 7.4): -2.4873126
• Log P: -2.444715
• Molar Refractivity: 89.8623 cm^3
• Polarizability: 34.583004 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.4
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3