(3R,4R)-3-[(2,3-dihydro-1H-inden-2-yl)amino]-4-hydroxy-N-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 699548
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@H]([C@@H](C1)O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NC1Cc2c(C1)cccc2)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C21H25N3O2/c1-14-6-2-5-9-18(14)23-21(26)24-12-19(20(25)13-24)22-17-10-15-7-3-4-8-16(15)11-17/h2-9,17,19-20,22,25H,10-13H2,1H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: BXCPYFKGZGUYEZ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-[(2,3-dihydro-1H-inden-2-yl)amino]-4-hydroxy-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-3-(2,3-dihydro-1H-inden-2-ylamino)-4-hydroxy-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• Synonyms: (3R*,4R*)-3-(2,3-dihydro-1H-inden-2-ylamino)-4-hydroxy-N-(2-methylphenyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.482082
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.15223016
• LogD (pH = 7.4): 1.375618
• Log P: 2.844478
• Molar Refractivity: 103.1678 cm^3
• Polarizability: 39.284378 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.01
• LOG S: -3.48
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3