N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 589037
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1cscc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccsc1)NC(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-12(2)20-18(24)16-8-14(21-17(23)15-4-3-6-19-15)10-22(16)9-13-5-7-25-11-13/h3-7,11-12,14,16,19H,8-10H2,1-2H3,(H,20,24)(H,21,23)/t14-,16+/m1/s1
• InChIKey: USPKQYOYZPFQIL-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-[(propan-2-yl)carbamoyl]-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• Synonyms: (4R)-N-isopropyl-4-[(1H-pyrrol-2-ylcarbonyl)amino]-1-(3-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.77705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2932763
• LogD (pH = 7.4): 1.3390788
• Log P: 1.3992649
• Molar Refractivity: 98.6897 cm^3
• Polarizability: 37.718014 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.0
• LOG S: -2.68
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 6