(1S,5R)-1,3,3-trimethyl-N-(4-oxo-4H-chromen-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase ID: 782612
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C(=O)Nc2cc3c(=O)ccoc3cc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C20H24N2O3/c1-19(2)9-14-10-20(3,11-19)12-22(14)18(24)21-13-4-5-17-15(8-13)16(23)6-7-25-17/h4-8,14H,9-12H2,1-3H3,(H,21,24)/t14-,20-/m1/s1
• InChIKey: SVHJEMSHSCTFJN-JLTOFOAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-N-(4-oxo-4H-chromen-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-N-(4-oxochromen-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• Synonyms: (1S*,5R*)-1,3,3-trimethyl-N-(4-oxo-4H-chromen-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.552727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2322063
• LogD (pH = 7.4): 3.232206
• Log P: 3.2322063
• Molar Refractivity: 97.1962 cm^3
• Polarizability: 36.742886 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.54
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 1