methyl (2S,4S)-4-(2-methoxybenzamido)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 498499
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(OC)cccc2)C1)Cc1cc(ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H26N2O4/c1-15-7-6-8-16(11-15)13-24-14-17(12-19(24)22(26)28-3)23-21(25)18-9-4-5-10-20(18)27-2/h4-11,17,19H,12-14H2,1-3H3,(H,23,25)/t17-,19-/m0/s1
• InChIKey: HNEUGVBYLCOWDE-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2-methoxybenzamido)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(2-methoxybenzamido)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-[(2-methoxybenzoyl)amino]-1-(3-methylbenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3610172
• LogD (pH = 7.4): 2.9158802
• Log P: 2.9304655
• Molar Refractivity: 107.3348 cm^3
• Polarizability: 41.49104 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -4.29
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5