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

• ChemBase ID: 374182
• Molecular Formular: C26H30ClN3O2
• Molecular Mass: 451.9883
• Monoisotopic Mass: 451.2026549
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c2c(ccc1OC)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C26H30ClN3O2/c1-3-28-26(31)24-14-21(17-30(24)16-18-7-6-9-20(27)13-18)29-15-23-22-10-5-4-8-19(22)11-12-25(23)32-2/h4-13,21,24,29H,3,14-17H2,1-2H3,(H,28,31)/t21-,24-/m0/s1
• InChIKey: PKUZAGOWBXYIQV-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.765586
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.068314
• LogD (pH = 7.4): 2.564873
• Log P: 4.1222453
• Molar Refractivity: 129.5199 cm^3
• Polarizability: 51.92772 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: 5.07
• LOG S: -3.94
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6