(3S,4R)-N-(4-acetylphenyl)-3-(dimethylamino)-4-propylpyrrolidine-1-carboxamide

• ChemBase ID: 579648
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)Nc2ccc(C(=O)C)cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H27N3O2/c1-5-6-15-11-21(12-17(15)20(3)4)18(23)19-16-9-7-14(8-10-16)13(2)22/h7-10,15,17H,5-6,11-12H2,1-4H3,(H,19,23)/t15-,17-/m1/s1
• InChIKey: KIFRHSFHFLTUJL-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.857052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0079564
• LogD (pH = 7.4): 0.5609688
• Log P: 2.2177176
• Molar Refractivity: 93.998 cm^3
• Polarizability: 35.605946 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.21
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5