(3S)-3-(dimethylamino)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase ID: 593023
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1C[C@H](CC1)N(C)C)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)N1CC[C@@H](C1)N(C)C)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-4-26(19-8-6-5-7-9-19)21(27)17-10-12-18(13-11-17)23-22(28)25-15-14-20(16-25)24(2)3/h5-13,20H,4,14-16H2,1-3H3,(H,23,28)/t20-/m0/s1
• InChIKey: CBFWYMCFVMBTQL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(dimethylamino)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S)-3-(dimethylamino)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
• Synonyms: (3S)-3-(dimethylamino)-N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49088857
• LogD (pH = 7.4): 1.179981
• Log P: 2.604368
• Molar Refractivity: 113.3748 cm^3
• Polarizability: 42.638218 Å^3
• Polar Surface Area: 55.89 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: 1.66
• LOG S: -3.39
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5