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

• ChemBase ID: 332543
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCCOCc1ccccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-26-19-10-5-9-18(13-19)20-14-24(15-21(20)23)22(25)11-6-12-27-16-17-7-3-2-4-8-17/h2-5,7-10,13,20-21H,6,11-12,14-16,23H2,1H3/t20-,21+/m1/s1
• InChIKey: YVDTYMDFXUPYGO-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7963116
• LogD (pH = 7.4): 0.539348
• Log P: 2.0997636
• Molar Refractivity: 106.2707 cm^3
• Polarizability: 41.70926 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.39
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 8