4-{3-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]propoxy}benzamide

• ChemBase ID: 548927
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: [C@@H]1([C@@H](CN(C1)CCCOc1ccc(C(=O)N)cc1)c1ccc(cc1)C)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C23H29N3O3/c1-16-4-6-18(7-5-16)21-14-26(15-22(21)25-17(2)27)12-3-13-29-20-10-8-19(9-11-20)23(24)28/h4-11,21-22H,3,12-15H2,1-2H3,(H2,24,28)(H,25,27)/t21-,22+/m0/s1
• InChIKey: YYXBJXWZLQLUBK-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]propoxy}benzamide
• Synonyms: 4-{3-[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.572656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9636032
• LogD (pH = 7.4): 0.7996663
• Log P: 1.8414327
• Molar Refractivity: 113.9969 cm^3
• Polarizability: 43.772396 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -4.25
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8