(1R,2S,4R)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 652610
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)c(c2)C
• Canonical SMILES: Cc1cc2oc(=O)cc(c2cc1NC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C19H19NO3/c1-10-6-18(21)23-17-5-11(2)16(9-14(10)17)20-19(22)15-8-12-3-4-13(15)7-12/h3-6,9,12-13,15H,7-8H2,1-2H3,(H,20,22)/t12-,13+,15+/m1/s1
• InChIKey: OSMGRRLYUUEITD-IPYPFGDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2S,4R)-N-(4,7-dimethyl-2-oxochromen-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2S*,4R*)-N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.309393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2512102
• LogD (pH = 7.4): 3.2512102
• Log P: 3.2512102
• Molar Refractivity: 90.7476 cm^3
• Polarizability: 33.531948 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.88
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2