5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 496174
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H16N4O3/c20-13-6-9-2-3-10(7-16-13)19(9)14(21)8-1-4-11-12(5-8)18-15(22)17-11/h1,4-5,9-10H,2-3,6-7H2,(H,16,20)(H2,17,18,22)/t9-,10+/m1/s1
• InChIKey: NIBUUAGBZRLPIR-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.488995
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.071062244
• LogD (pH = 7.4): -0.07106542
• Log P: -0.071062066
• Molar Refractivity: 81.2819 cm^3
• Polarizability: 29.320213 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.14
• LOG S: -2.82
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 1