methyl (2S,4R)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]-1-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 606667
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N[C@@H]2C[C@H](N(Cc3c(OCC)cccc3)C2)C(=O)OC)ccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O4/c1-5-35-25-12-7-6-9-21(25)16-30-17-22(15-24(30)27(33)34-4)28-26(32)20-10-8-11-23(14-20)31-19(3)13-18(2)29-31/h6-14,22,24H,5,15-17H2,1-4H3,(H,28,32)/t22-,24+/m1/s1
• InChIKey: OMXLSPNIDVJVGF-VWNXMTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzamido]-1-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)benzamido]-1-[(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]amino}-1-(2-ethoxybenzyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.246561
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.945154
• LogD (pH = 7.4): 3.1864786
• Log P: 3.190602
• Molar Refractivity: 135.1451 cm^3
• Polarizability: 52.16623 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.48
• LOG S: -6.55
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6