(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 863535
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NCc1c(ccc(c1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cc(C)ccc1C
• InChI: InChI=1S/C24H31N3O/c1-16-8-9-17(2)20(10-16)14-26-21-13-23(24(28)25-3)27(15-21)22-11-18-6-4-5-7-19(18)12-22/h4-10,21-23,26H,11-15H2,1-3H3,(H,25,28)/t21-,23+/m1/s1
• InChIKey: WVMDFBQFHOXWCP-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,5-dimethylbenzyl)amino]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.822857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24558735
• LogD (pH = 7.4): 1.7899058
• Log P: 3.7447467
• Molar Refractivity: 114.8703 cm^3
• Polarizability: 44.543816 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.83
• LOG S: -3.7
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5