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

• ChemBase ID: 546772
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C18H22N2O3/c1-11-15-6-5-14(22-2)9-16(15)23-17(11)18(21)20-8-7-12-3-4-13(10-20)19-12/h5-6,9,12-13,19H,3-4,7-8,10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: POZSAZXSOGTPAI-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4808451
• LogD (pH = 7.4): -1.1750273
• Log P: 1.7554759
• Molar Refractivity: 87.655 cm^3
• Polarizability: 34.784008 Å^3
• Polar Surface Area: 54.71 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: 2.15
• LOG S: -3.33
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2