propan-2-yl 4-chloro-3-{[(1S,5S)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]amino}benzoate

• ChemBase ID: 481594
• Molecular Formular: C18H24ClN3O3
• Molecular Mass: 365.85446
• Monoisotopic Mass: 365.15061932
• SMILES: C(=O)(N1C[C@@H]2CN[C@H](C1)CC2)Nc1cc(C(=O)OC(C)C)ccc1Cl
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)CN2)Cl)C
• InChI: InChI=1S/C18H24ClN3O3/c1-11(2)25-17(23)13-4-6-15(19)16(7-13)21-18(24)22-9-12-3-5-14(10-22)20-8-12/h4,6-7,11-12,14,20H,3,5,8-10H2,1-2H3,(H,21,24)/t12-,14-/m0/s1
• InChIKey: DMBQGMDZVUAEKY-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-{[(1S,5S)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]amino}benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonane-3-carbonylamino]benzoate
• Synonyms: isopropyl 4-chloro-3-{[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-ylcarbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.882421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44501582
• LogD (pH = 7.4): 0.5808573
• Log P: 2.7398252
• Molar Refractivity: 97.9654 cm^3
• Polarizability: 37.488617 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: 2.9
• LOG S: -4.34
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4