(2S,4R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 623364
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: N1(C(=O)N[C@@H](c2ccc(cc2)Cl)C)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)N[C@@H](c1ccc(cc1)Cl)C)N(C)C
• InChI: InChI=1S/C16H24ClN3O2/c1-11(12-4-6-13(17)7-5-12)18-16(22)20-9-14(19(2)3)8-15(20)10-21/h4-7,11,14-15,21H,8-10H2,1-3H3,(H,18,22)/t11-,14-,15+/m1/s1
• InChIKey: KPFXVBWANFCFSE-DFBGVHRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S,4R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3482895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4847622
• LogD (pH = 7.4): 0.2668567
• Log P: 1.3887986
• Molar Refractivity: 88.2171 cm^3
• Polarizability: 34.379097 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.45
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4