7-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-4-methyl-2H-chromen-2-one

• ChemBase ID: 562263
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: c12oc(=O)cc(c1ccc(c2)CN1C[C@H]2N[C@@H](CC1)CC2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H22N2O2/c1-12-8-18(21)22-17-9-13(2-5-16(12)17)10-20-7-6-14-3-4-15(11-20)19-14/h2,5,8-9,14-15,19H,3-4,6-7,10-11H2,1H3/t14-,15+/m1/s1
• InChIKey: SCFQWQGXRKNVQT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-4-methylchromen-2-one
• Synonyms: 7-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]-4-methyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7692325
• LogD (pH = 7.4): -1.0258158
• Log P: 2.073514
• Molar Refractivity: 86.8755 cm^3
• Polarizability: 33.86613 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -2.04
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 2