3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2H-chromen-2-one

• ChemBase ID: 485005
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H18N2O3/c20-16(19-8-7-12-5-6-13(10-19)18-12)14-9-11-3-1-2-4-15(11)22-17(14)21/h1-4,9,12-13,18H,5-8,10H2/t12-,13+/m1/s1
• InChIKey: YWKFVKSPJLZQIY-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]chromen-2-one
• Synonyms: 3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1759465
• LogD (pH = 7.4): -1.8701538
• Log P: 1.0603752
• Molar Refractivity: 81.7407 cm^3
• Polarizability: 31.71253 Å^3
• Polar Surface Area: 58.64 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: 0.51
• LOG S: -1.81
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 1