methyl 5-({2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamido}methyl)furan-2-carboxylate

• ChemBase ID: 398753
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(=O)NCc2oc(C(=O)OC)cc2)cccc1=O
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H23N3O5/c1-27-20(26)17-6-5-15(28-17)8-21-18(24)12-22-9-13-7-14(11-22)16-3-2-4-19(25)23(16)10-13/h2-6,13-14H,7-12H2,1H3,(H,21,24)
• InChIKey: XWCNTDMUVMTOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamido}methyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-({2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetamido}methyl)furan-2-carboxylate
• Synonyms: methyl 5-[({[(1S,5R)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]acetyl}amino)methyl]-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.039408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6720628
• LogD (pH = 7.4): -0.40455356
• Log P: -0.29389107
• Molar Refractivity: 103.9328 cm^3
• Polarizability: 38.745968 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.79
• LOG S: -2.69
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 6