(3R,4S)-1-{2-[(4-methylphenyl)methyl]benzoyl}-4-propylpyrrolidin-3-amine

• ChemBase ID: 495691
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1Cc1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O/c1-3-6-19-14-24(15-21(19)23)22(25)20-8-5-4-7-18(20)13-17-11-9-16(2)10-12-17/h4-5,7-12,19,21H,3,6,13-15,23H2,1-2H3/t19-,21-/m0/s1
• InChIKey: BODXBNHZLXIBPX-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{2-[(4-methylphenyl)methyl]benzoyl}-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-{2-[(4-methylphenyl)methyl]benzoyl}-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[2-(4-methylbenzyl)benzoyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4162011
• LogD (pH = 7.4): 2.4142177
• Log P: 4.3961325
• Molar Refractivity: 103.843 cm^3
• Polarizability: 40.005703 Å^3
• Polar Surface Area: 46.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 3.66
• LOG S: -4.78
• Polar Surface Area: 46.33 Å^2