N-[(1S,2R)-2-aminocyclobutyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 753960
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C11H14N2O3S/c12-6-1-2-7(6)13-11(14)10-9-8(5-17-10)15-3-4-16-9/h5-7H,1-4,12H2,(H,13,14)/t6-,7+/m1/s1
• InChIKey: UHIYQLBJHGOZBX-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.576098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7530732
• LogD (pH = 7.4): -1.6154841
• Log P: 0.20192388
• Molar Refractivity: 62.7116 cm^3
• Polarizability: 24.388939 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -1.85
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2