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

• ChemBase ID: 710291
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCc1c(F)cccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c1-25-16-7-4-6-15(11-16)17-12-23(13-19(17)22)20(24)10-9-14-5-2-3-8-18(14)21/h2-8,11,17,19H,9-10,12-13,22H2,1H3/t17-,19+/m1/s1
• InChIKey: JHAWMGIPKIHCSF-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(2-fluorophenyl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(2-fluorophenyl)propanoyl]-4-(3-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.21

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45072672
• LogD (pH = 7.4): 0.88493294
• Log P: 2.4453485
• Molar Refractivity: 95.2896 cm^3
• Polarizability: 36.98512 Å^3
• Polar Surface Area: 55.56 Å^2