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

• ChemBase ID: 834857
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C(=O)c2c(CCc3cc(OC)ccc3)cccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1CCc1cccc(c1)OC
• InChI: InChI=1S/C23H30N2O2/c1-3-7-19-15-25(16-22(19)24)23(26)21-11-5-4-9-18(21)13-12-17-8-6-10-20(14-17)27-2/h4-6,8-11,14,19,22H,3,7,12-13,15-16,24H2,1-2H3/t19-,22-/m0/s1
• InChIKey: ZOAFHTNLRIPIEU-UGKGYDQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.189677
• LogD (pH = 7.4): 2.1876938
• Log P: 4.1696086
• Molar Refractivity: 109.866 cm^3
• Polarizability: 42.50324 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -4.96
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7