N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 840974
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C24H24N2O3/c27-23-18-9-4-8-17-12-13-26(22(17)18)14-19(23)24(28)25-20-10-5-11-21(20)29-15-16-6-2-1-3-7-16/h1-4,6-9,14,20-21H,5,10-13,15H2,(H,25,28)/t20-,21-/m1/s1
• InChIKey: TZWMMJXCVNSOBO-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4771252
• LogD (pH = 7.4): 3.4771252
• Log P: 3.4771252
• Molar Refractivity: 112.4948 cm^3
• Polarizability: 42.597477 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.88
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 5