methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 563387
• Molecular Formular: C19H20ClN3O3
• Molecular Mass: 373.8334
• Monoisotopic Mass: 373.1193192
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ncccc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H20ClN3O3/c1-26-19(25)17-10-14(22-18(24)16-8-4-5-9-21-16)12-23(17)11-13-6-2-3-7-15(13)20/h2-9,14,17H,10-12H2,1H3,(H,22,24)/t14-,17-/m0/s1
• InChIKey: SRZQSNGUNQVNNV-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(pyridine-2-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(2-chlorobenzyl)-4-[(2-pyridinylcarbonyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2418773
• LogD (pH = 7.4): 2.345444
• Log P: 2.346938
• Molar Refractivity: 98.1063 cm^3
• Polarizability: 38.211315 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.28
• LOG S: -3.83
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5