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

• ChemBase ID: 611509
• Molecular Formular: C31H27ClN4O3
• Molecular Mass: 539.02408
• Monoisotopic Mass: 538.17716842
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@@H]1C[C@H](N(Cc2c3c(ncc2)cccc3)C1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccnc2c1cccc2)NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C31H27ClN4O3/c1-39-31(38)27-16-22(18-36(27)17-20-13-14-33-25-10-6-5-9-23(20)25)34-30(37)29-28(19-7-3-2-4-8-19)24-15-21(32)11-12-26(24)35-29/h2-15,22,27,35H,16-18H2,1H3,(H,34,37)/t22-,27+/m1/s1
• InChIKey: CRAHDBVXKBBBOC-AMGIVPHBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1718388
• LogD (pH = 7.4): 4.9719725
• Log P: 5.0024033
• Molar Refractivity: 150.6567 cm^3
• Polarizability: 61.893658 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.58
• LOG S: -7.7
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6