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

• ChemBase ID: 790520
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)c1c(cco1)C
• Canonical SMILES: Cc1ccoc1C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C13H18N2O2/c1-9-5-7-17-12(9)13(16)15-10-2-3-11(15)8-14-6-4-10/h5,7,10-11,14H,2-4,6,8H2,1H3/t10-,11+/m1/s1
• InChIKey: FIPJOJHHVZHQJK-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-(3-methylfuran-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-(3-methyl-2-furoyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0327742
• LogD (pH = 7.4): -0.435258
• Log P: 0.8942693
• Molar Refractivity: 64.8641 cm^3
• Polarizability: 24.768959 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.62
• LOG S: -1.44
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1