methyl 4-{[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]amino}benzoate

• ChemBase ID: 439750
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: N1(C(=O)Nc2ccc(C(=O)OC)cc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C19H24N2O3/c1-24-18(22)14-6-8-15(9-7-14)20-19(23)21-10-16-12-2-3-13(5-4-12)17(16)11-21/h6-9,12-13,16-17H,2-5,10-11H2,1H3,(H,20,23)/t12-,13+,16-,17+
• InChIKey: HUSSTKRDAYNQQU-AZQPONJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 4-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonylamino]benzoate
• Synonyms: methyl 4-{[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.646256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9997065
• LogD (pH = 7.4): 2.9997041
• Log P: 2.9997065
• Molar Refractivity: 92.5954 cm^3
• Polarizability: 35.158073 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.22
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3