methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-amido)pyrrolidine-2-carboxylate

• ChemBase ID: 486874
• Molecular Formular: C24H31N3O3S
• Molecular Mass: 441.58624
• Monoisotopic Mass: 441.20861287
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2sccc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1cccs1
• InChI: InChI=1S/C24H31N3O3S/c1-30-24(29)21-16-19(25-23(28)22-8-5-15-31-22)17-27(21)20-10-13-26(14-11-20)12-9-18-6-3-2-4-7-18/h2-8,15,19-21H,9-14,16-17H2,1H3,(H,25,28)/t19-,21-/m0/s1
• InChIKey: YGWNFEFTYGHYKR-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-amido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-[1-(2-phenylethyl)-4-piperidinyl]-4-[(2-thienylcarbonyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5960659
• LogD (pH = 7.4): 0.83173734
• Log P: 2.803064
• Molar Refractivity: 122.9264 cm^3
• Polarizability: 47.65244 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -4.21
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7