1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-ethoxypropan-1-one

• ChemBase ID: 401874
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-2-19-9-8-15(18)17-10-13(14(16)11-17)12-6-4-3-5-7-12/h3-7,13-14H,2,8-11,16H2,1H3/t13-,14+/m1/s1
• InChIKey: BBFIMWMDHCXNEU-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-ethoxypropan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-3-ethoxypropan-1-one
• Synonyms: (3R*,4S*)-1-(3-ethoxypropanoyl)-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3007205
• LogD (pH = 7.4): -0.979677
• Log P: 0.60110855
• Molar Refractivity: 75.1885 cm^3
• Polarizability: 29.598095 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.22
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5