(2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 612757
• Molecular Formular: C23H30ClN3O
• Molecular Mass: 399.9568
• Monoisotopic Mass: 399.20774028
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cc(C)ccc1C
• InChI: InChI=1S/C23H30ClN3O/c1-4-25-23(28)22-12-20(26-13-19-11-16(2)9-10-17(19)3)15-27(22)14-18-7-5-6-8-21(18)24/h5-11,20,22,26H,4,12-15H2,1-3H3,(H,25,28)/t20-,22-/m0/s1
• InChIKey: ZAJCUQPRCVNLCW-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(2-chlorophenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(2-chlorobenzyl)-4-[(2,5-dimethylbenzyl)amino]-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1509022
• LogD (pH = 7.4): 2.3811135
• Log P: 4.3172827
• Molar Refractivity: 116.6889 cm^3
• Polarizability: 45.425076 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.93
• LOG S: -3.69
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6