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

• ChemBase ID: 672852
• Molecular Formular: C24H30ClN3O
• Molecular Mass: 411.9675
• Monoisotopic Mass: 411.20774028
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1Cc2c(C1)cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H30ClN3O/c1-16(2)26-24(29)23-13-22(15-28(23)14-17-7-9-20(25)10-8-17)27-21-11-18-5-3-4-6-19(18)12-21/h3-10,16,21-23,27H,11-15H2,1-2H3,(H,26,29)/t22-,23+/m1/s1
• InChIKey: OMLQTTLWILUKAQ-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8788723
• LogD (pH = 7.4): 1.881177
• Log P: 4.0953317
• Molar Refractivity: 118.7601 cm^3
• Polarizability: 46.532585 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: 4.35
• LOG S: -3.97
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5