1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-chlorophenoxy)ethan-1-one

• ChemBase ID: 328386
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)COc1c(Cl)cccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C15H19ClN2O2/c16-12-3-1-2-4-14(12)20-9-15(19)18-7-11(10-5-6-10)13(17)8-18/h1-4,10-11,13H,5-9,17H2/t11-,13+/m1/s1
• InChIKey: MPZWXYBSUITLTD-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-chlorophenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(2-chlorophenoxy)ethanone
• Synonyms: (3R*,4S*)-1-[(2-chlorophenoxy)acetyl]-4-cyclopropyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.566673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5425967
• LogD (pH = 7.4): -0.5383539
• Log P: 1.4364156
• Molar Refractivity: 77.3064 cm^3
• Polarizability: 30.754908 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -2.8
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4