N-[(3S,4R)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 579540
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H28N2O3/c1-5-6-18-13-23(14-19(18)22-15(2)24)20(25)17-9-7-16(8-10-17)11-12-21(3,4)26/h7-10,18-19,26H,5-6,13-14H2,1-4H3,(H,22,24)/t18-,19-/m1/s1
• InChIKey: PPTNDHWHOSRZCH-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0134094
• LogD (pH = 7.4): 2.0134094
• Log P: 2.0134096
• Molar Refractivity: 100.0132 cm^3
• Polarizability: 38.934322 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -3.19
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6