1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase ID: 493087
• Molecular Formular: C16H20F4N2O3
• Molecular Mass: 364.3352128
• Monoisotopic Mass: 364.14100539
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H20F4N2O3/c1-24-11-4-2-3-10(5-11)12-6-22(7-13(12)21)14(23)8-25-9-16(19,20)15(17)18/h2-5,12-13,15H,6-9,21H2,1H3/t12-,13+/m1/s1
• InChIKey: BNEWFQIFSLPCQK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• Synonyms: (3R*,4S*)-4-(3-methoxyphenyl)-1-[(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8794682
• LogD (pH = 7.4): -0.5437787
• Log P: 1.016595
• Molar Refractivity: 81.4321 cm^3
• Polarizability: 31.297655 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.55
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 7