(2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 563152
• Molecular Formular: C11H17F4N3O3
• Molecular Mass: 315.2645928
• Monoisotopic Mass: 315.1206043
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)COCC(C(F)F)(F)F)N
• InChI: InChI=1S/C11H17F4N3O3/c1-17-9(20)7-2-6(16)3-18(7)8(19)4-21-5-11(14,15)10(12)13/h6-7,10H,2-5,16H2,1H3,(H,17,20)/t6-,7+/m1/s1
• InChIKey: HQMMPFZUTJKHQT-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.271891
• LogD (pH = 7.4): -3.0700655
• Log P: -1.3321881
• Molar Refractivity: 63.0063 cm^3
• Polarizability: 24.40495 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.61
• LOG S: -2.29
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5