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

• ChemBase ID: 329037
• Molecular Formular: C29H36N4O5
• Molecular Mass: 520.61994
• Monoisotopic Mass: 520.26857027
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N[C@@H]2C[C@H](N(C2)Cc2cc(c(cc2)OC)OCC)C(=O)OC)cc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)OC)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C29H36N4O5/c1-6-38-27-14-22(9-12-26(27)36-4)16-32-18-24(15-25(32)29(35)37-5)30-28(34)23-10-7-21(8-11-23)17-33-20(3)13-19(2)31-33/h7-14,24-25H,6,15-18H2,1-5H3,(H,30,34)/t24-,25+/m1/s1
• InChIKey: LKCXJMMVIAIIDM-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132362
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9000869
• LogD (pH = 7.4): 3.0962908
• Log P: 3.0994453
• Molar Refractivity: 156.7626 cm^3
• Polarizability: 55.779858 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.33
• LOG S: -6.08
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 7