methyl (2S,4R)-4-(2,2-diphenylacetamido)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 746393
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)O)OC)NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-34-25-14-13-19(15-24(25)31)17-30-18-22(16-23(30)28(33)35-2)29-27(32)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-15,22-23,26,31H,16-18H2,1-2H3,(H,29,32)/t22-,23+/m1/s1
• InChIKey: VBEVVMXNTDTXBK-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(2,2-diphenylacetamido)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(2,2-diphenylacetamido)-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-[(diphenylacetyl)amino]-1-(3-hydroxy-4-methoxybenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.623993
• LogD (pH = 7.4): 3.7667222
• Log P: 3.7704344
• Molar Refractivity: 132.9954 cm^3
• Polarizability: 51.976494 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.49
• LOG S: -4.8
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7