(2S,4R)-N,N-diethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 379793
• Molecular Formular: C20H30FN3O3
• Molecular Mass: 379.4689032
• Monoisotopic Mass: 379.22712006
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)Cc1cc(c(cc1)O)F)C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(C)C)NC(=O)Cc1ccc(c(c1)F)O)CC
• InChI: InChI=1S/C20H30FN3O3/c1-5-23(6-2)20(27)17-11-15(12-24(17)13(3)4)22-19(26)10-14-7-8-18(25)16(21)9-14/h7-9,13,15,17,25H,5-6,10-12H2,1-4H3,(H,22,26)/t15-,17+/m1/s1
• InChIKey: OBDZZCBZYXXOKY-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-[2-(3-fluoro-4-hydroxyphenyl)acetamido]-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-{[(3-fluoro-4-hydroxyphenyl)acetyl]amino}-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.08
• LOG S: -2.31
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -0.42720926
• LogD (pH = 7.4): 1.2052183
• Log P: 1.3681043
• Molar Refractivity: 102.9776 cm^3
• Polarizability: 39.614822 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 8.469053
• H Acceptors: 4
• H Donor: 2