N-[(3R,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 734018
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2n(ccc2)C)C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1cccn1C
• InChI: InChI=1S/C17H28N4O2S/c1-4-18-16(22)15-11-13(12-21(15)9-6-10-24-3)19-17(23)14-7-5-8-20(14)2/h5,7-8,13,15H,4,6,9-12H2,1-3H3,(H,18,22)(H,19,23)/t13-,15+/m1/s1
• InChIKey: YJXBSSAHBHSMDD-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-[3-(methylthio)propyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0727551
• LogD (pH = 7.4): 0.46307772
• Log P: 0.7096872
• Molar Refractivity: 99.2865 cm^3
• Polarizability: 37.967354 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.84
• LOG S: -2.49
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 8