(3R,4S)-1-[(6-methylquinolin-8-yl)sulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 624498
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: S(=O)(=O)(c1c2c(cc(c1)C)cccn2)N1C[C@@H]([C@H](C1)CCC)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cc(C)cc2c1nccc2
• InChI: InChI=1S/C17H23N3O2S/c1-3-5-14-10-20(11-15(14)18)23(21,22)16-9-12(2)8-13-6-4-7-19-17(13)16/h4,6-9,14-15H,3,5,10-11,18H2,1-2H3/t14-,15-/m0/s1
• InChIKey: KRFRXKWJBQILOY-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(6-methylquinolin-8-yl)sulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(6-methylquinolin-8-ylsulfonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(6-methylquinolin-8-yl)sulfonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7591763
• LogD (pH = 7.4): 0.26122344
• Log P: 2.2173836
• Molar Refractivity: 91.1066 cm^3
• Polarizability: 37.676445 Å^3
• Polar Surface Area: 76.29 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: 2.76
• LOG S: -2.98
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3