N-[(1S,2R)-2-aminocyclobutyl]-5-chlorothiophene-2-carboxamide

• ChemBase ID: 575775
• Molecular Formular: C9H11ClN2OS
• Molecular Mass: 230.71444
• Monoisotopic Mass: 230.02806166
• SMILES: c1(sc(cc1)Cl)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C9H11ClN2OS/c10-8-4-3-7(14-8)9(13)12-6-2-1-5(6)11/h3-6H,1-2,11H2,(H,12,13)/t5-,6+/m1/s1
• InChIKey: WNPBFWSSRBOHBJ-RITPCOANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-5-chlorothiophene-2-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-5-chlorothiophene-2-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-5-chloro-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730856
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4961653
• LogD (pH = 7.4): -0.35857707
• Log P: 1.458832
• Molar Refractivity: 55.7189 cm^3
• Polarizability: 21.997847 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.01
• LOG S: -1.75
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2