(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

• ChemBase ID: 522306
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H20FN3O2/c1-27-15-8-5-13(6-9-15)16-11-25(12-18(16)23)21(26)19-10-7-14-3-2-4-17(22)20(14)24-19/h2-10,16,18H,11-12,23H2,1H3/t16-,18+/m1/s1
• InChIKey: XXOFEOPSUXLLLU-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(8-fluoroquinolin-2-yl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34400764
• LogD (pH = 7.4): 0.9601525
• Log P: 2.5641196
• Molar Refractivity: 100.1865 cm^3
• Polarizability: 39.708862 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.36
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 3