(2S,4R)-4-{[(3-methylphenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 453400
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(ccc1)C)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cccc(c1)C)C
• InChI: InChI=1S/C19H31N3O/c1-13(2)21-19(23)18-10-17(12-22(18)14(3)4)20-11-16-8-6-7-15(5)9-16/h6-9,13-14,17-18,20H,10-12H2,1-5H3,(H,21,23)/t17-,18+/m1/s1
• InChIKey: AMNYXXZESIJONW-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(3-methylphenyl)methyl]amino}-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,1-diisopropyl-4-{[(3-methylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,1-diisopropyl-4-[(3-methylbenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.691096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7606652
• LogD (pH = 7.4): 0.76604843
• Log P: 2.6653013
• Molar Refractivity: 95.8165 cm^3
• Polarizability: 37.741806 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: 3.17
• LOG S: -2.23
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4