(3S,4R)-1-(8-fluoroquinoline-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 750536
• Molecular Formular: C19H24FN3O
• Molecular Mass: 329.4117632
• Monoisotopic Mass: 329.19034062
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H24FN3O/c1-4-6-14-11-23(12-17(14)22(2)3)19(24)16-10-9-13-7-5-8-15(20)18(13)21-16/h5,7-10,14,17H,4,6,11-12H2,1-3H3/t14-,17-/m1/s1
• InChIKey: PXPODYXUUOTGNG-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(8-fluoroquinoline-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(8-fluoroquinoline-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(8-fluoro-2-quinolinyl)carbonyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.8996 cm^3
• Polarizability: 36.807568 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.06636443
• LogD (pH = 7.4): 1.6345383
• Log P: 3.2927525

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -3.33