(3S,4R)-1-(8-chloroquinolin-2-yl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 544497
• Molecular Formular: C18H24ClN3
• Molecular Mass: 317.85626
• Monoisotopic Mass: 317.16587546
• SMILES: N1(c2nc3c(Cl)cccc3cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)c1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C18H24ClN3/c1-12(2)14-10-22(11-16(14)21(3)4)17-9-8-13-6-5-7-15(19)18(13)20-17/h5-9,12,14,16H,10-11H2,1-4H3/t14-,16+/m0/s1
• InChIKey: RKDQYQMKUGJCFH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(8-chloroquinolin-2-yl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(8-chloroquinolin-2-yl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(8-chloro-2-quinolinyl)-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2599947
• LogD (pH = 7.4): 2.631465
• Log P: 4.6152043
• Molar Refractivity: 93.6779 cm^3
• Polarizability: 37.36674 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.36
• LOG S: -2.52
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3