N-[(3S,4R)-1-(2-phenoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 724584
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)c2c(Oc3ccccc3)cccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-3-9-17-14-24(15-20(17)23-16(2)25)22(26)19-12-7-8-13-21(19)27-18-10-5-4-6-11-18/h4-8,10-13,17,20H,3,9,14-15H2,1-2H3,(H,23,25)/t17-,20-/m1/s1
• InChIKey: PUWNMBFZCKZAKA-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2-phenoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2-phenoxybenzoyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(2-phenoxybenzoyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.219364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.110051
• LogD (pH = 7.4): 3.110051
• Log P: 3.110051
• Molar Refractivity: 104.7492 cm^3
• Polarizability: 40.54115 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -4.12
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6