(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 757880
• Molecular Formular: C23H28ClN3O
• Molecular Mass: 397.94092
• Monoisotopic Mass: 397.19209021
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1Cc2c(C1)cccc2)Cc1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)Cl)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28ClN3O/c1-2-25-23(28)22-13-21(15-27(22)14-16-6-5-9-19(24)10-16)26-20-11-17-7-3-4-8-18(17)12-20/h3-10,20-22,26H,2,11-15H2,1H3,(H,25,28)/t21-,22+/m1/s1
• InChIKey: JBVAVUDQFKWGFM-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(2,3-dihydro-1H-inden-2-yl)amino]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3-chlorophenyl)methyl]-4-(2,3-dihydro-1H-inden-2-ylamino)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3-chlorobenzyl)-4-(2,3-dihydro-1H-inden-2-ylamino)-N-ethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9898205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46441883
• LogD (pH = 7.4): 1.4646567
• Log P: 3.6787567
• Molar Refractivity: 114.3413 cm^3
• Polarizability: 44.68968 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.04
• LOG S: -3.45
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5