N-[(1S,2R)-2-aminocyclobutyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 834976
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(N[C@@H]1[C@@H](CC1)N)c1cc2c(OCO2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H14N2O3/c13-8-2-3-9(8)14-12(15)7-1-4-10-11(5-7)17-6-16-10/h1,4-5,8-9H,2-3,6,13H2,(H,14,15)/t8-,9+/m1/s1
• InChIKey: LPUUWONLFJQRJL-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.69693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5558567
• LogD (pH = 7.4): -1.4182806
• Log P: 0.39914343
• Molar Refractivity: 60.6312 cm^3
• Polarizability: 23.817568 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: -0.31
• LOG S: -1.96
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2