(3R,4S)-4-(4-methoxyphenyl)-1-(2-phenylbenzoyl)pyrrolidin-3-amine

• ChemBase ID: 679956
• Molecular Formular: C24H24N2O2
• Molecular Mass: 372.45956
• Monoisotopic Mass: 372.18377802
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C24H24N2O2/c1-28-19-13-11-18(12-14-19)22-15-26(16-23(22)25)24(27)21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-14,22-23H,15-16,25H2,1H3/t22-,23+/m1/s1
• InChIKey: QODOZZQEZAEYIQ-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(4-methoxyphenyl)-1-(2-phenylbenzoyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-(4-methoxyphenyl)-1-(2-phenylbenzoyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(biphenyl-2-ylcarbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61700374
• LogD (pH = 7.4): 1.9211444
• Log P: 3.525138
• Molar Refractivity: 111.557 cm^3
• Polarizability: 44.45143 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.33
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4