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

• ChemBase ID: 648724
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)Nc2ccc(C(=O)NCCC)cc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)NC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-9-19-17(24)13-5-7-14(8-6-13)20-18(25)22-11-15(21(2)3)10-16(22)12-23/h5-8,15-16,23H,4,9-12H2,1-3H3,(H,19,24)(H,20,25)/t15-,16+/m1/s1
• InChIKey: FATBXAYZDIOHSN-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(propylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-{4-[(propylamino)carbonyl]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7918625
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2586339
• LogD (pH = 7.4): -0.50701505
• Log P: 0.6149209
• Molar Refractivity: 99.187 cm^3
• Polarizability: 37.182163 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.18
• LOG S: -2.9
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 6