methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-7-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 714484
• Molecular Formular: C24H26ClN3O3
• Molecular Mass: 439.93454
• Monoisotopic Mass: 439.16626939
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@H]1C[C@H](N(Cc2c(Cl)cccc2)C1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H26ClN3O3/c1-14-15(2)26-22-18(14)8-6-9-19(22)23(29)27-17-11-21(24(30)31-3)28(13-17)12-16-7-4-5-10-20(16)25/h4-10,17,21,26H,11-13H2,1-3H3,(H,27,29)/t17-,21-/m0/s1
• InChIKey: PTZSPGFVPRJAGW-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-7-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-7-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(2-chlorobenzyl)-4-{[(2,3-dimethyl-1H-indol-7-yl)carbonyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.884393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.824136
• LogD (pH = 7.4): 3.9879596
• Log P: 3.9905047
• Molar Refractivity: 121.9126 cm^3
• Polarizability: 47.80215 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.81
• LOG S: -6.36
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5