ethyl 2-{[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino}benzoate

• ChemBase ID: 394340
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C(=O)(N1C[C@H]2N[C@@H](CC1)CC2)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C17H23N3O3/c1-2-23-16(21)14-5-3-4-6-15(14)19-17(22)20-10-9-12-7-8-13(11-20)18-12/h3-6,12-13,18H,2,7-11H2,1H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: LQVSFGWPYXXDJH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]amino}benzoate
• IUPAC Traditional name: ethyl 2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonylamino]benzoate
• Synonyms: ethyl 2-{[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.835287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8518766
• LogD (pH = 7.4): -0.54478246
• Log P: 2.1738827
• Molar Refractivity: 88.6672 cm^3
• Polarizability: 33.736244 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.25
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4