methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase ID: 317768
• Molecular Formular: C19H18ClF3N2O3S
• Molecular Mass: 446.8710296
• Monoisotopic Mass: 446.06787579
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1cscc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H18ClF3N2O3S/c1-28-18(27)16-7-13(9-25(16)8-11-4-5-29-10-11)24-17(26)14-6-12(19(21,22)23)2-3-15(14)20/h2-6,10,13,16H,7-9H2,1H3,(H,24,26)/t13-,16-/m0/s1
• InChIKey: OIHQNSHXUGLURL-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(3-thienylmethyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.342024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5465355
• LogD (pH = 7.4): 3.8318737
• Log P: 3.8370504
• Molar Refractivity: 103.7147 cm^3
• Polarizability: 39.033577 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.8
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5