(3S,4R)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 660758
• Molecular Formular: C16H22ClFN2O
• Molecular Mass: 312.8100832
• Monoisotopic Mass: 312.14046923
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H22ClFN2O/c1-4-5-12-9-20(10-15(12)19(2)3)16(21)11-6-7-14(18)13(17)8-11/h6-8,12,15H,4-5,9-10H2,1-3H3/t12-,15-/m1/s1
• InChIKey: BVHVKSTYGAHGHA-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(3-chloro-4-fluorobenzoyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12688607
• LogD (pH = 7.4): 1.695041
• Log P: 3.3532922
• Molar Refractivity: 84.1551 cm^3
• Polarizability: 32.107204 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.77
• LOG S: -3.85
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4