N-[(3S,4R)-1-(3-chloro-4-fluorobenzoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 501975
• Molecular Formular: C15H20ClFN2O3S
• Molecular Mass: 362.8473032
• Monoisotopic Mass: 362.08671941
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H20ClFN2O3S/c1-3-4-11-8-19(9-14(11)18-23(2,21)22)15(20)10-5-6-13(17)12(16)7-10/h5-7,11,14,18H,3-4,8-9H2,1-2H3/t11-,14-/m1/s1
• InChIKey: AGQWUAZIKRCMEA-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(3-chloro-4-fluorobenzoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(3-chloro-4-fluorobenzoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(3-chloro-4-fluorobenzoyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.533002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8515456
• LogD (pH = 7.4): 1.851266
• Log P: 1.8515493
• Molar Refractivity: 87.1306 cm^3
• Polarizability: 34.187508 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.6
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4