N-[(1S,2R)-2-aminocyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

• ChemBase ID: 549505
• Molecular Formular: C15H20N2O3S
• Molecular Mass: 308.3959
• Monoisotopic Mass: 308.11946351
• SMILES: N(C(=O)CCSc1cc2c(OCCO2)cc1)[C@@H]1[C@@H](CC1)N
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H20N2O3S/c16-11-2-3-12(11)17-15(18)5-8-21-10-1-4-13-14(9-10)20-7-6-19-13/h1,4,9,11-12H,2-3,5-8,16H2,(H,17,18)/t11-,12+/m1/s1
• InChIKey: DLKHPROLDGGPBR-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.033999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.084161
• LogD (pH = 7.4): -0.94684595
• Log P: 0.8708948
• Molar Refractivity: 82.1576 cm^3
• Polarizability: 32.587173 Å^3
• Polar Surface Area: 73.58 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: 1.06
• LOG S: -2.35
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5