(2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-{[(4-methoxy-3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 556802
• Molecular Formular: C23H30ClN3O2
• Molecular Mass: 415.9562
• Monoisotopic Mass: 415.2026549
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1cc(c(cc1)OC)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(c(c1)C)OC
• InChI: InChI=1S/C23H30ClN3O2/c1-4-25-23(28)21-12-20(15-27(21)14-18-6-5-7-19(24)11-18)26-13-17-8-9-22(29-3)16(2)10-17/h5-11,20-21,26H,4,12-15H2,1-3H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: IBGCMUNDFYTLHS-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-{[(4-methoxy-3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-ethyl-4-{[(4-methoxy-3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(3-chlorobenzyl)-N-ethyl-4-[(4-methoxy-3-methylbenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.812937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5100628
• LogD (pH = 7.4): 1.8407434
• Log P: 3.64619
• Molar Refractivity: 118.1109 cm^3
• Polarizability: 46.16751 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: 4.4
• LOG S: -3.67
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6