(1S,6R)-9-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 861140
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: C1(=O)N(C[C@H]2N([C@@H](C1)CC2)C/C=C/c1occc1)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C/C=C/c1ccco1
• InChI: InChI=1S/C15H20N2O2/c1-16-11-13-7-6-12(10-15(16)18)17(13)8-2-4-14-5-3-9-19-14/h2-5,9,12-13H,6-8,10-11H2,1H3/b4-2+/t12-,13+/m1/s1
• InChIKey: PDJCWDKQUAABNW-VQGWDMPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(2E)-3-(2-furyl)prop-2-en-1-yl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4796785
• LogD (pH = 7.4): 0.28740153
• Log P: 1.2940171
• Molar Refractivity: 74.6222 cm^3
• Polarizability: 28.561274 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.88
• LOG S: -2.71
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3