(3S,4R)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 672917
• Molecular Formular: C19H27FN4
• Molecular Mass: 330.4428832
• Monoisotopic Mass: 330.2219751
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@H](C1)N(C)C)CCC)c1cc(F)ccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H27FN4/c1-4-6-16-13-23(14-19(16)22(2)3)11-15-10-21-24(12-15)18-8-5-7-17(20)9-18/h5,7-10,12,16,19H,4,6,11,13-14H2,1-3H3/t16-,19-/m1/s1
• InChIKey: JGZJFCMLVDAANU-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1730489
• LogD (pH = 7.4): 1.119135
• Log P: 3.4784703
• Molar Refractivity: 97.3829 cm^3
• Polarizability: 37.798107 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -3.13
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6