(3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 539057
• Molecular Formular: C14H22F2N4O
• Molecular Mass: 300.3474864
• Monoisotopic Mass: 300.17616778
• SMILES: N1(C(=O)c2nn(cc2)C(F)F)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C14H22F2N4O/c1-9(2)10-7-19(8-12(10)18(3)4)13(21)11-5-6-20(17-11)14(15)16/h5-6,9-10,12,14H,7-8H2,1-4H3/t10-,12+/m0/s1
• InChIKey: YPNSORFOEDCGOC-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0441024
• LogD (pH = 7.4): 0.51634777
• Log P: 2.1894646
• Molar Refractivity: 87.6218 cm^3
• Polarizability: 28.708794 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.29
• LOG S: -2.45
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4