(1S,6R)-9-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 389275
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(oc(=O)cc1C)C
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C15H18N2O4/c1-8-5-13(19)21-9(2)14(8)15(20)17-10-3-4-11(17)7-16-12(18)6-10/h5,10-11H,3-4,6-7H2,1-2H3,(H,16,18)/t10-,11+/m1/s1
• InChIKey: WQLQZUDMLSVGQF-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(4,6-dimethyl-2-oxo-2H-pyran-5-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-(2,4-dimethyl-6-oxopyran-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24754655
• LogD (pH = 7.4): -0.24754405
• Log P: -0.24754396
• Molar Refractivity: 76.2267 cm^3
• Polarizability: 28.937426 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.3
• LOG S: -2.37
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 1