methyl (2S,4S)-1-benzyl-4-(5-chloro-3-phenyl-1H-indole-2-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 704097
• Molecular Formular: C28H26ClN3O3
• Molecular Mass: 487.97734
• Monoisotopic Mass: 487.16626939
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C28H26ClN3O3/c1-35-28(34)24-15-21(17-32(24)16-18-8-4-2-5-9-18)30-27(33)26-25(19-10-6-3-7-11-19)22-14-20(29)12-13-23(22)31-26/h2-14,21,24,31H,15-17H2,1H3,(H,30,33)/t21-,24-/m0/s1
• InChIKey: FSIPAFBDCKVLAE-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-benzyl-4-(5-chloro-3-phenyl-1H-indole-2-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-benzyl-4-(5-chloro-3-phenyl-1H-indole-2-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-benzyl-4-{[(5-chloro-3-phenyl-1H-indol-2-yl)carbonyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1803703
• LogD (pH = 7.4): 4.8253827
• Log P: 4.8447485
• Molar Refractivity: 136.7354 cm^3
• Polarizability: 55.252937 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.69
• LOG S: -7.41
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 6