methyl (2S,4S)-4-(2-cyclopropylquinoline-4-amido)-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 646631
• Molecular Formular: C30H29N3O3
• Molecular Mass: 479.56956
• Monoisotopic Mass: 479.2208918
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc2c(c1)cccc2)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C30H29N3O3/c1-36-30(35)28-15-23(18-33(28)17-19-10-11-20-6-2-3-7-22(20)14-19)31-29(34)25-16-27(21-12-13-21)32-26-9-5-4-8-24(25)26/h2-11,14,16,21,23,28H,12-13,15,17-18H2,1H3,(H,31,34)/t23-,28-/m0/s1
• InChIKey: HPIIRDVMXGIIJY-FIPFOOKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2-cyclopropylquinoline-4-amido)-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(2-cyclopropylquinoline-4-amido)-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-{[(2-cyclopropyl-4-quinolinyl)carbonyl]amino}-1-(2-naphthylmethyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1260395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.888232
• LogD (pH = 7.4): 4.6088285
• Log P: 4.6330132
• Molar Refractivity: 138.1926 cm^3
• Polarizability: 56.098145 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.72
• LOG S: -6.86
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6