methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(quinoline-2-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 631786
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2nc3c(cc2)cccc3)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H25N3O3/c1-31-25(30)23-14-19(15-28(23)20-12-17-7-2-3-8-18(17)13-20)26-24(29)22-11-10-16-6-4-5-9-21(16)27-22/h2-11,19-20,23H,12-15H2,1H3,(H,26,29)/t19-,23-/m0/s1
• InChIKey: NDEQLDMUVRQSJO-CVDCTZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(2-quinolinylcarbonyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5925715
• LogD (pH = 7.4): 3.4687593
• Log P: 3.5065372
• Molar Refractivity: 117.1145 cm^3
• Polarizability: 46.63355 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -5.39
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4