methyl (2S,4S)-4-(5-chloro-3-phenyl-1H-indole-2-amido)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase ID: 545205
• Molecular Formular: C30H30ClN3O6
• Molecular Mass: 564.0287
• Monoisotopic Mass: 563.18231338
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1C[C@H](N(Cc2cc(c(c(c2)OC)O)OC)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cc(OC)c(c(c1)OC)O)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C30H30ClN3O6/c1-38-24-11-17(12-25(39-2)28(24)35)15-34-16-20(14-23(34)30(37)40-3)32-29(36)27-26(18-7-5-4-6-8-18)21-13-19(31)9-10-22(21)33-27/h4-13,20,23,33,35H,14-16H2,1-3H3,(H,32,36)/t20-,23-/m0/s1
• InChIKey: MOQGFNORTZNYSU-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.321754
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.074883
• LogD (pH = 7.4): 4.2184405
• Log P: 4.2258406
• Molar Refractivity: 151.6427 cm^3
• Polarizability: 60.869797 Å^3
• Polar Surface Area: 113.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 4.65
• LOG S: -6.79
• Polar Surface Area: 113.12 Å^2
• Rotatable Bonds: 6