(3R,4S)-1-(8-chloroquinolin-2-yl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 624524
• Molecular Formular: C16H20ClN3
• Molecular Mass: 289.8031
• Monoisotopic Mass: 289.13457534
• SMILES: N1(c2nc3c(Cl)cccc3cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H20ClN3/c1-2-4-12-9-20(10-14(12)18)15-8-7-11-5-3-6-13(17)16(11)19-15/h3,5-8,12,14H,2,4,9-10,18H2,1H3/t12-,14-/m0/s1
• InChIKey: JKBZJXZKNOJPBZ-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(8-chloroquinolin-2-yl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(8-chloroquinolin-2-yl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-(8-chloroquinolin-2-yl)-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9430161
• LogD (pH = 7.4): 1.590966
• Log P: 3.9571254
• Molar Refractivity: 83.661 cm^3
• Polarizability: 33.675064 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.01
• LOG S: -2.02
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3