methyl (2S,4R)-4-(4-methylbenzamido)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate

• ChemBase ID: 641735
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)C)C1)CCCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1CCCc1ccccc1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O3/c1-17-10-12-19(13-11-17)22(26)24-20-15-21(23(27)28-2)25(16-20)14-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-13,20-21H,6,9,14-16H2,1-2H3,(H,24,26)/t20-,21+/m1/s1
• InChIKey: NMJYNCLQOOCGBQ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(4-methylbenzamido)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(4-methylbenzamido)-1-(3-phenylpropyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-[(4-methylbenzoyl)amino]-1-(3-phenylpropyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8119345
• LogD (pH = 7.4): 3.7735462
• Log P: 3.8213665
• Molar Refractivity: 110.2276 cm^3
• Polarizability: 42.579586 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -5.35
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7