(1S,3R)-3-amino-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 580508
• Molecular Formular: C12H20N4OS
• Molecular Mass: 268.3784
• Monoisotopic Mass: 268.13578228
• SMILES: c1(n(c(cn1)CNC(=O)[C@@H]1C[C@H](N)CC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C12H20N4OS/c1-16-10(7-15-12(16)18-2)6-14-11(17)8-3-4-9(13)5-8/h7-9H,3-6,13H2,1-2H3,(H,14,17)/t8-,9+/m0/s1
• InChIKey: HBIQUPZKDSTXGP-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3305645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6884081
• LogD (pH = 7.4): -2.1907284
• Log P: 0.4308684
• Molar Refractivity: 73.8646 cm^3
• Polarizability: 28.712017 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.6
• LOG S: -1.96
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4