methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-7-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 431271
• Molecular Formular: C24H25ClFN3O3
• Molecular Mass: 457.9250032
• Monoisotopic Mass: 457.15684758
• SMILES: c12[nH]c(c(c2cccc1C(=O)N[C@@H]1C[C@H](N(Cc2c(F)cccc2Cl)C1)C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1Cl)NC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H25ClFN3O3/c1-13-14(2)27-22-16(13)6-4-7-17(22)23(30)28-15-10-21(24(31)32-3)29(11-15)12-18-19(25)8-5-9-20(18)26/h4-9,15,21,27H,10-12H2,1-3H3,(H,28,30)/t15-,21+/m1/s1
• InChIKey: DKCVLHOPZTXQMF-VFNWGFHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-7-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dimethyl-1H-indole-7-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(2-chloro-6-fluorobenzyl)-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): 4.0996957
• LogD (pH = 7.4): 4.132768
• Log P: 4.133207
• Molar Refractivity: 122.129 cm^3
• Polarizability: 47.479446 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: 4.96
• LOG S: -6.43
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5