N-[(3S,4R)-1-(4-chloro-3-fluorobenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 681058
• Molecular Formular: C16H20ClFN2O2
• Molecular Mass: 326.7936032
• Monoisotopic Mass: 326.11973379
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H20ClFN2O2/c1-9(2)12-7-20(8-15(12)19-10(3)21)16(22)11-4-5-13(17)14(18)6-11/h4-6,9,12,15H,7-8H2,1-3H3,(H,19,21)/t12-,15+/m0/s1
• InChIKey: PQGWBKLSNQUUOX-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(4-chloro-3-fluorobenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(4-chloro-3-fluorobenzoyl)-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(4-chloro-3-fluorobenzoyl)-4-isopropyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1989605
• LogD (pH = 7.4): 2.1989608
• Log P: 2.1989608
• Molar Refractivity: 83.4772 cm^3
• Polarizability: 31.856306 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.77
• LOG S: -3.1
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3