(2R)-1-({4-[(3-cyanothiophen-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 842054
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(c(C#N)ccs1)NC(=O)c1ccc(CN2[C@@H](C(=O)N)CCC2)cc1
• Canonical SMILES: N#Cc1ccsc1NC(=O)c1ccc(cc1)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C18H18N4O2S/c19-10-14-7-9-25-18(14)21-17(24)13-5-3-12(4-6-13)11-22-8-1-2-15(22)16(20)23/h3-7,9,15H,1-2,8,11H2,(H2,20,23)(H,21,24)/t15-/m1/s1
• InChIKey: IGHAQTYBQXGVRI-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-({4-[(3-cyanothiophen-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-({4-[(3-cyanothiophen-2-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• Synonyms: (2R)-1-(4-{[(3-cyano-2-thienyl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.219564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13480067
• LogD (pH = 7.4): 1.7599229
• Log P: 2.097856
• Molar Refractivity: 97.3146 cm^3
• Polarizability: 36.50919 Å^3
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.02
• LOG S: -2.92
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 5