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

• ChemBase ID: 544069
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C24H31N3O4/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: LISFYGKEKTUNKF-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4610026
• LogD (pH = 7.4): -0.021198375
• Log P: 1.9504293
• Molar Refractivity: 118.4274 cm^3
• Polarizability: 45.85882 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -3.42
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7