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

• ChemBase ID: 692856
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCOc1ccccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-24-17-9-5-6-15(12-17)18-13-22(14-19(18)21)20(23)10-11-25-16-7-3-2-4-8-16/h2-9,12,18-19H,10-11,13-14,21H2,1H3/t18-,19+/m1/s1
• InChIKey: ZBTNVFJNTNQHEI-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
• Synonyms: (3R*,4S*)-4-(3-methoxyphenyl)-1-(3-phenoxypropanoyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.2172391
• Log P: 1.7776544
• Molar Refractivity: 96.4118 cm^3
• Polarizability: 38.012653 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1184207

供应商提供(Chembridge)

• Log P: 2.58
• LOG S: -3.89
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1