(2S,4S)-1-benzyl-N-ethyl-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 685312
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O2/c1-3-23-22(26)21-13-19(16-25(21)15-17-8-5-4-6-9-17)24-14-18-10-7-11-20(12-18)27-2/h4-12,19,21,24H,3,13-16H2,1-2H3,(H,23,26)/t19-,21-/m0/s1
• InChIKey: FTXYJDFRESWDLT-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-ethyl-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-ethyl-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-[(3-methoxybenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.473579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.68294984
• LogD (pH = 7.4): 0.8139416
• Log P: 2.528724
• Molar Refractivity: 108.2649 cm^3
• Polarizability: 42.5567 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -2.27
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6