(2S,4R)-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 613173
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cscc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1cscc1
• InChI: InChI=1S/C20H23N3O2S/c1-21-20(25)18-12-17(22-19(24)16-9-11-26-14-16)13-23(18)10-5-8-15-6-3-2-4-7-15/h2-9,11,14,17-18H,10,12-13H2,1H3,(H,21,25)(H,22,24)/b8-5+/t17-,18+/m1/s1
• InChIKey: KMVIDWKSZFYWHI-GNLKBHMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-[(3-thienylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4731461
• LogD (pH = 7.4): 2.2104397
• Log P: 2.2359123
• Molar Refractivity: 105.2046 cm^3
• Polarizability: 39.830635 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -3.13
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6