methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate

• ChemBase ID: 397005
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(C)C)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)NC(=O)C(C)C
• InChI: InChI=1S/C19H28N2O3/c1-12(2)18(22)20-16-9-17(19(23)24-5)21(11-16)10-15-8-13(3)6-7-14(15)4/h6-8,12,16-17H,9-11H2,1-5H3,(H,20,22)/t16-,17+/m1/s1
• InChIKey: CLZUXWLEAONTHB-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(2-methylpropanamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(2,5-dimethylbenzyl)-4-(isobutyrylamino)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.776969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1059659
• LogD (pH = 7.4): 2.9558055
• Log P: 2.9909058
• Molar Refractivity: 94.4437 cm^3
• Polarizability: 36.88165 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -3.24
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4