(2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 775962
• Molecular Formular: C20H27FN2O4
• Molecular Mass: 378.4377832
• Monoisotopic Mass: 378.19548557
• SMILES: N1([C@@](C[C@H](C(=O)N2CCC(CC2)O)[C@@H]1c1ccc(cc1)F)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)N1CCC(CC1)O)C(=O)O
• InChI: InChI=1S/C20H27FN2O4/c1-3-20(19(26)27)12-16(18(25)23-10-8-15(24)9-11-23)17(22(20)2)13-4-6-14(21)7-5-13/h4-7,15-17,24H,3,8-12H2,1-2H3,(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: YLELNIGPWBBXAM-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-[(4-hydroxypiperidin-1-yl)carbonyl]-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.584463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2250355
• LogD (pH = 7.4): -1.2267079
• Log P: -1.225053
• Molar Refractivity: 98.5213 cm^3
• Polarizability: 38.23937 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -5.39
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4