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

• ChemBase ID: 536482
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(=O)c2ccc(c3c(OC)cccc3)cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)c1ccccc1OC
• InChI: InChI=1S/C21H26N2O2/c1-3-6-17-13-23(14-19(17)22)21(24)16-11-9-15(10-12-16)18-7-4-5-8-20(18)25-2/h4-5,7-12,17,19H,3,6,13-14,22H2,1-2H3/t17-,19-/m0/s1
• InChIKey: NRMLXOLKJAQVQV-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[4-(2-methoxyphenyl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[4-(2-methoxyphenyl)benzoyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(2'-methoxybiphenyl-4-yl)carbonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30053976
• LogD (pH = 7.4): 1.2985564
• Log P: 3.2804713
• Molar Refractivity: 100.664 cm^3
• Polarizability: 40.358013 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.82
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5