(1S,6R)-9-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 864057
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(=O)Cc2cc3nc([nH]c3cc2)C)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C17H20N4O2/c1-10-19-14-5-2-11(6-15(14)20-10)7-17(23)21-12-3-4-13(21)9-18-16(22)8-12/h2,5-6,12-13H,3-4,7-9H2,1H3,(H,18,22)(H,19,20)/t12-,13+/m1/s1
• InChIKey: ZMNLTIZYPXXRSR-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.665395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61023265
• LogD (pH = 7.4): 0.115982495
• Log P: 0.14626269
• Molar Refractivity: 84.7477 cm^3
• Polarizability: 33.934406 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.94
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2