(3S,4R)-3-acetamido-N-(3-methoxyphenyl)-4-propylpyrrolidine-1-carboxamide

• ChemBase ID: 733810
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H25N3O3/c1-4-6-13-10-20(11-16(13)18-12(2)21)17(22)19-14-7-5-8-15(9-14)23-3/h5,7-9,13,16H,4,6,10-11H2,1-3H3,(H,18,21)(H,19,22)/t13-,16-/m1/s1
• InChIKey: ZMGPUFYUQDKGJH-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-acetamido-N-(3-methoxyphenyl)-4-propylpyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-acetamido-N-(3-methoxyphenyl)-4-propylpyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-(acetylamino)-N-(3-methoxyphenyl)-4-propyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.994104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.505617
• LogD (pH = 7.4): 1.5056161
• Log P: 1.505617
• Molar Refractivity: 89.4329 cm^3
• Polarizability: 34.086693 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.99
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5