3-(2H-1,3-benzodioxol-5-yl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]propanamide

• ChemBase ID: 832463
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N([C@@H]1[C@H](NC2CCOCC2)CC1)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCOCC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O4/c22-19(6-2-13-1-5-17-18(11-13)25-12-24-17)21-16-4-3-15(16)20-14-7-9-23-10-8-14/h1,5,11,14-16,20H,2-4,6-10,12H2,(H,21,22)/t15-,16+/m1/s1
• InChIKey: XJVQUCAOWDAICO-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.306324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9736143
• LogD (pH = 7.4): -0.9911782
• Log P: 1.217644
• Molar Refractivity: 92.5337 cm^3
• Polarizability: 36.87366 Å^3
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.36
• Polar Surface Area: 68.82 Å^2
• Rotatable Bonds: 6